[{"layout_dets": [{"category_id": 2, "poly": [87.25198364257812, 75.26839447021484, 198.9679718017578, 75.26839447021484, 198.9679718017578, 186.81060791015625, 87.25198364257812, 186.81060791015625], "score": 0.9999963641166687}, {"category_id": 1, "poly": [117.47514343261719, 1114.9505615234375, 403.929443359375, 1114.9505615234375, 403.929443359375, 2016.4647216796875, 117.47514343261719, 2016.4647216796875], "score": 0.9999550580978394}, {"category_id": 1, "poly": [89.71782684326172, 2120.572998046875, 240.07302856445312, 2120.572998046875, 240.07302856445312, 2146.5927734375, 89.71782684326172, 2146.5927734375], "score": 0.9998055696487427}, {"category_id": 1, "poly": [118.60252380371094, 410.12255859375, 252.4972686767578, 410.12255859375, 252.4972686767578, 497.0179748535156, 118.60252380371094, 497.0179748535156], "score": 0.9997944235801697}, {"category_id": 1, "poly": [88.58511352539062, 843.2276000976562, 602.5758666992188, 843.2276000976562, 602.5758666992188, 873.4408569335938, 88.58511352539062, 873.4408569335938], "score": 0.9993554353713989}, {"category_id": 1, "poly": [87.08870697021484, 2028.768310546875, 628.12109375, 2028.768310546875, 628.12109375, 2104.421630859375, 87.08870697021484, 2104.421630859375], "score": 0.9984189867973328}, {"category_id": 3, "poly": [88.63139343261719, 516.1129760742188, 1568.57763671875, 516.1129760742188, 1568.57763671875, 819.2877807617188, 88.63139343261719, 819.2877807617188], "score": 0.9963036775588989}, {"category_id": 1, "poly": [530.727783203125, 1068.291259765625, 655.7791748046875, 1068.291259765625, 655.7791748046875, 1096.4388427734375, 530.727783203125, 1096.4388427734375], "score": 0.9736971259117126}, {"category_id": 2, "poly": [90.0193099975586, 2177.864501953125, 1010.9573974609375, 2177.864501953125, 1010.9573974609375, 2215.756591796875, 90.0193099975586, 2215.756591796875], "score": 0.9298795461654663}, {"category_id": 1, "poly": [89.72213745117188, 355.6985778808594, 374.3538513183594, 355.6985778808594, 374.3538513183594, 385.2727966308594, 89.72213745117188, 385.2727966308594], "score": 0.827194094657898}, {"category_id": 2, "poly": [89.75248718261719, 355.7275390625, 373.8431701660156, 355.7275390625, 373.8431701660156, 385.39556884765625, 89.75248718261719, 385.39556884765625], "score": 0.3303239643573761}, {"category_id": 2, "poly": [88.7232666015625, 514.2149658203125, 1565.2548828125, 514.2149658203125, 1565.2548828125, 819.65966796875, 88.7232666015625, 819.65966796875], "score": 0.30479952692985535}, {"category_id": 15, "poly": [349.0, 319.0, 376.0, 319.0, 376.0, 339.0, 349.0, 339.0], "score": 0.99, "text": "Go"}, {"category_id": 15, "poly": [143.0, 412.0, 207.0, 412.0, 207.0, 439.0, 143.0, 439.0], "score": 1.0, "text": "Home"}, {"category_id": 15, "poly": [140.0, 436.0, 226.0, 436.0, 226.0, 470.0, 140.0, 470.0], "score": 0.89, "text": " Journals"}, {"category_id": 15, "poly": [138.0, 465.0, 239.0, 465.0, 239.0, 499.0, 138.0, 499.0], "score": 1.0, "text": "About Us"}, {"category_id": 15, "poly": [89.0, 843.0, 603.0, 843.0, 603.0, 875.0, 89.0, 875.0], "score": 0.97, "text": "About this Journal Submit a Manuscript Table of Contents"}, {"category_id": 15, "poly": [529.0, 1070.0, 657.0, 1070.0, 657.0, 1096.0, 529.0, 1096.0], "score": 0.98, "text": "Journal Menu"}, {"category_id": 15, "poly": [140.0, 1118.0, 320.0, 1118.0, 320.0, 1152.0, 140.0, 1152.0], "score": 0.95, "text": "About this Joumal \u00b7"}, {"category_id": 15, "poly": [123.0, 1157.0, 140.0, 1157.0, 140.0, 1174.0, 123.0, 1174.0], "score": 0.61, "text": "\u00b7"}, {"category_id": 15, "poly": [140.0, 1148.0, 379.0, 1148.0, 379.0, 1182.0, 140.0, 1182.0], "score": 0.98, "text": "Abstracting and Indexing \u00b7"}, {"category_id": 15, "poly": [138.0, 1174.0, 313.0, 1180.0, 312.0, 1214.0, 137.0, 1208.0], "score": 0.96, "text": "Advance Access -"}, {"category_id": 15, "poly": [139.0, 1201.0, 308.0, 1206.0, 307.0, 1241.0, 137.0, 1235.0], "score": 0.98, "text": "Aims and Scope \u00b7"}, {"category_id": 15, "poly": [140.0, 1235.0, 401.0, 1235.0, 401.0, 1269.0, 140.0, 1269.0], "score": 0.96, "text": "Article Processing Charges -"}, {"category_id": 15, "poly": [139.0, 1259.0, 305.0, 1265.0, 304.0, 1299.0, 137.0, 1293.0], "score": 0.95, "text": "Articles in Press -"}, {"category_id": 15, "poly": [138.0, 1289.0, 318.0, 1294.0, 317.0, 1328.0, 137.0, 1323.0], "score": 0.99, "text": "Author Guidelines \u00b7"}, {"category_id": 15, "poly": [136.0, 1315.0, 382.0, 1321.0, 381.0, 1362.0, 135.0, 1357.0], "score": 0.91, "text": "Bibliographic Infomation *"}, {"category_id": 15, "poly": [140.0, 1352.0, 367.0, 1352.0, 367.0, 1384.0, 140.0, 1384.0], "score": 0.96, "text": " Citations to this Jounal -"}, {"category_id": 15, "poly": [138.0, 1376.0, 340.0, 1379.0, 339.0, 1413.0, 138.0, 1411.0], "score": 0.94, "text": " Contact Information -"}, {"category_id": 15, "poly": [140.0, 1411.0, 298.0, 1411.0, 298.0, 1438.0, 140.0, 1438.0], "score": 0.99, "text": "Editorial Board \u00b7"}, {"category_id": 15, "poly": [140.0, 1440.0, 330.0, 1440.0, 330.0, 1469.0, 140.0, 1469.0], "score": 0.95, "text": "Editorial Workfow \u00b7-"}, {"category_id": 15, "poly": [140.0, 1469.0, 320.0, 1469.0, 320.0, 1496.0, 140.0, 1496.0], "score": 0.94, "text": " Free eTOC Alerts -"}, {"category_id": 15, "poly": [140.0, 1498.0, 317.0, 1498.0, 317.0, 1525.0, 140.0, 1525.0], "score": 0.95, "text": " Publication Ethics \u00b7"}, {"category_id": 15, "poly": [140.0, 1523.0, 411.0, 1523.0, 411.0, 1554.0, 140.0, 1554.0], "score": 0.93, "text": "Reviewers Acknowledgment *"}, {"category_id": 15, "poly": [138.0, 1549.0, 347.0, 1555.0, 346.0, 1589.0, 137.0, 1583.0], "score": 0.96, "text": " Submit a Manuscript -"}, {"category_id": 15, "poly": [138.0, 1579.0, 379.0, 1584.0, 378.0, 1618.0, 137.0, 1613.0], "score": 0.99, "text": "Subscription Information \u00b7"}, {"category_id": 15, "poly": [140.0, 1615.0, 307.0, 1615.0, 307.0, 1642.0, 140.0, 1642.0], "score": 0.99, "text": "Table of Contents"}, {"category_id": 15, "poly": [138.0, 1664.0, 342.0, 1664.0, 342.0, 1698.0, 138.0, 1698.0], "score": 0.93, "text": " Open Special Issues \u00b7"}, {"category_id": 15, "poly": [136.0, 1691.0, 374.0, 1693.0, 374.0, 1728.0, 135.0, 1725.0], "score": 0.99, "text": "Published Special Issues "}, {"category_id": 15, "poly": [140.0, 1723.0, 367.0, 1723.0, 367.0, 1757.0, 140.0, 1757.0], "score": 0.97, "text": "Special Issue Guidelines"}, {"category_id": 15, "poly": [138.0, 1774.0, 234.0, 1774.0, 234.0, 1808.0, 138.0, 1808.0], "score": 1.0, "text": "Abstract"}, {"category_id": 15, "poly": [143.0, 1803.0, 280.0, 1803.0, 280.0, 1830.0, 143.0, 1830.0], "score": 0.97, "text": "Full- Text PDF"}, {"category_id": 15, "poly": [143.0, 1835.0, 300.0, 1835.0, 300.0, 1861.0, 143.0, 1861.0], "score": 0.99, "text": "Full-Text HTML"}, {"category_id": 15, "poly": [143.0, 1864.0, 290.0, 1864.0, 290.0, 1891.0, 143.0, 1891.0], "score": 0.97, "text": "Full- Text ePUB"}, {"category_id": 15, "poly": [143.0, 1893.0, 288.0, 1893.0, 288.0, 1920.0, 143.0, 1920.0], "score": 0.94, "text": " Full- Text XML"}, {"category_id": 15, "poly": [143.0, 1922.0, 320.0, 1922.0, 320.0, 1949.0, 143.0, 1949.0], "score": 1.0, "text": "Linked References"}, {"category_id": 15, "poly": [138.0, 1944.0, 354.0, 1947.0, 354.0, 1981.0, 138.0, 1978.0], "score": 1.0, "text": "Citations to this Article"}, {"category_id": 15, "poly": [140.0, 1978.0, 362.0, 1978.0, 362.0, 2010.0, 140.0, 2010.0], "score": 0.98, "text": "How to Cite this Article"}, {"category_id": 15, "poly": [89.0, 2030.0, 192.0, 2030.0, 192.0, 2054.0, 89.0, 2054.0], "score": 1.0, "text": "Advances"}, {"category_id": 15, "poly": [184.0, 2025.0, 514.0, 2025.0, 514.0, 2056.0, 184.0, 2056.0], "score": 0.99, "text": " in Condensed Matter Physics"}, {"category_id": 15, "poly": [86.0, 2049.0, 536.0, 2049.0, 536.0, 2081.0, 86.0, 2081.0], "score": 0.98, "text": "Volume 2013 (2013), Article ID 415726,"}, {"category_id": 15, "poly": [524.0, 2054.0, 627.0, 2054.0, 627.0, 2081.0, 524.0, 2081.0], "score": 0.89, "text": "\uff0c6 pages"}, {"category_id": 15, "poly": [89.0, 2078.0, 524.0, 2078.0, 524.0, 2103.0, 89.0, 2103.0], "score": 1.0, "text": "http://dx.doi.0rg/10.1155/2013/415726"}, {"category_id": 15, "poly": [89.0, 2120.0, 241.0, 2120.0, 241.0, 2147.0, 89.0, 2147.0], "score": 0.99, "text": "Research Article"}], "page_info": {"page_no": 0, "height": 2339, "width": 1653}}, {"layout_dets": [{"category_id": 1, "poly": [89.60556030273438, 257.7027587890625, 546.51416015625, 257.7027587890625, 546.51416015625, 286.95489501953125, 89.60556030273438, 286.95489501953125], "score": 0.9999998807907104}, {"category_id": 1, "poly": [91.7472915649414, 139.4868927001953, 805.0294189453125, 139.4868927001953, 805.0294189453125, 237.60865783691406, 91.7472915649414, 237.60865783691406], "score": 0.9999997615814209}, {"category_id": 1, "poly": [90.519287109375, 310.0242919921875, 373.8019104003906, 310.0242919921875, 373.8019104003906, 339.0802307128906, 90.519287109375, 339.0802307128906], "score": 0.9999997019767761}, {"category_id": 1, "poly": [88.21710968017578, 1878.56494140625, 1564.9072265625, 1878.56494140625, 1564.9072265625, 2086.603759765625, 88.21710968017578, 2086.603759765625], "score": 0.9999996423721313}, {"category_id": 1, "poly": [88.62420654296875, 1430.4815673828125, 1571.1531982421875, 1430.4815673828125, 1571.1531982421875, 1736.9500732421875, 88.62420654296875, 1736.9500732421875], "score": 0.9999992847442627}, {"category_id": 0, "poly": [91.93282318115234, 716.9573974609375, 235.2843780517578, 716.9573974609375, 235.2843780517578, 744.0887451171875, 91.93282318115234, 744.0887451171875], "score": 0.9999988079071045}, {"category_id": 1, "poly": [90.74417877197266, 772.6946411132812, 1552.1319580078125, 772.6946411132812, 1552.1319580078125, 949.199951171875, 90.74417877197266, 949.199951171875], "score": 0.9999985694885254}, {"category_id": 1, "poly": [90.10245513916016, 363.0416564941406, 1466.570556640625, 363.0416564941406, 1466.570556640625, 420.6076354980469, 90.10245513916016, 420.6076354980469], "score": 0.9999980926513672}, {"category_id": 1, "poly": [90.15686798095703, 510.7475280761719, 1540.625732421875, 510.7475280761719, 1540.625732421875, 683.40966796875, 90.15686798095703, 683.40966796875], "score": 0.9999978542327881}, {"category_id": 2, "poly": [89.12712097167969, 82.95001220703125, 494.72808837890625, 82.95001220703125, 494.72808837890625, 112.88941955566406, 89.12712097167969, 112.88941955566406], "score": 0.9999977946281433}, {"category_id": 0, "poly": [91.56726837158203, 453.8135681152344, 176.73162841796875, 453.8135681152344, 176.73162841796875, 479.4419860839844, 91.56726837158203, 479.4419860839844], "score": 0.9999971389770508}, {"category_id": 1, "poly": [89.99569702148438, 2170.109619140625, 1557.329345703125, 2170.109619140625, 1557.329345703125, 2258.6806640625, 89.99569702148438, 2258.6806640625], "score": 0.9999960660934448}, {"category_id": 1, "poly": [92.00595092773438, 967.7759399414062, 1550.2696533203125, 967.7759399414062, 1550.2696533203125, 1060.31787109375, 92.00595092773438, 1060.31787109375], "score": 0.9999918937683105}, {"category_id": 1, "poly": [91.26786804199219, 1165.62548828125, 1551.071533203125, 1165.62548828125, 1551.071533203125, 1341.31689453125, 91.26786804199219, 1341.31689453125], "score": 0.9999575018882751}, {"category_id": 0, "poly": [90.88581085205078, 1368.39501953125, 503.1802673339844, 1368.39501953125, 503.1802673339844, 1396.3060302734375, 90.88581085205078, 1396.3060302734375], "score": 0.9996834993362427}, {"category_id": 0, "poly": [91.30207824707031, 1766.3370361328125, 301.4610290527344, 1766.3370361328125, 301.4610290527344, 1793.4818115234375, 91.30207824707031, 1793.4818115234375], "score": 0.9996699094772339}, {"category_id": 0, "poly": [91.46246337890625, 2115.71533203125, 218.72264099121094, 2115.71533203125, 218.72264099121094, 2140.02490234375, 91.46246337890625, 2140.02490234375], "score": 0.9622940421104431}, {"category_id": 1, "poly": [90.840087890625, 1823.8428955078125, 283.1961975097656, 1823.8428955078125, 283.1961975097656, 1849.7265625, 90.840087890625, 1849.7265625], "score": 0.9572533369064331}, {"category_id": 1, "poly": [87.99817657470703, 1070.980712890625, 1563.170166015625, 1070.980712890625, 1563.170166015625, 1159.4954833984375, 87.99817657470703, 1159.4954833984375], "score": 0.6675392985343933}, {"category_id": 0, "poly": [90.87812042236328, 1823.8172607421875, 283.5413818359375, 1823.8172607421875, 283.5413818359375, 1849.753662109375, 90.87812042236328, 1849.753662109375], "score": 0.22359627485275269}, {"category_id": 13, "poly": [1354, 1165, 1406, 1165, 1406, 1194, 1354, 1194], "score": 0.91, "latex": "\\psi_{i}(\\mathbf{r})"}, {"category_id": 13, "poly": [350, 1092, 404, 1092, 404, 1122, 350, 1122], "score": 0.9, "latex": "J(p_{z})"}, {"category_id": 13, "poly": [418, 2199, 538, 2199, 538, 2229, 418, 2229], "score": 0.89, "latex": "(\\mathrm{Ba})^{+x}(\\mathrm{O}^{-x})"}, {"category_id": 13, "poly": [258, 1586, 331, 1586, 331, 1615, 258, 1615], "score": 0.89, "latex": "2\\times10^{4}"}, {"category_id": 13, "poly": [700, 1587, 791, 1587, 791, 1616, 700, 1616], "score": 0.88, "latex": "2.5\\times10^{4}"}, {"category_id": 13, "poly": [695, 1461, 806, 1461, 806, 1487, 695, 1487], "score": 0.88, "latex": "166^{\\circ}\\pm3.0^{\\circ}"}, {"category_id": 13, "poly": [562, 2228, 683, 2228, 683, 2258, 562, 2258], "score": 0.88, "latex": "(\\mathrm{Ba})^{+x}(\\mathrm{O}^{-x})"}, {"category_id": 13, "poly": [348, 1169, 373, 1169, 373, 1194, 348, 1194], "score": 0.87, "latex": "\\mathcal{P}_{z}"}, {"category_id": 13, "poly": [745, 1165, 788, 1165, 788, 1191, 745, 1191], "score": 0.87, "latex": "n(\\mathbf{p})"}, {"category_id": 13, "poly": [726, 2229, 838, 2229, 838, 2258, 726, 2258], "score": 0.86, "latex": "(\\mathtt{B a})^{+x}(\\mathsf{S}^{-x})"}, {"category_id": 13, "poly": [581, 2199, 837, 2199, 837, 2228, 581, 2228], "score": 0.84, "latex": "\\mathrm{(Ba)}^{+\\bar{x}}\\mathrm{(S}^{-x}\\mathrm{)}(0.0\\leq x\\leq2.0)"}, {"category_id": 13, "poly": [337, 1461, 436, 1461, 436, 1487, 337, 1487], "score": 0.82, "latex": "\\cdot59.54\\,\\mathrm{keV}"}, {"category_id": 13, "poly": [529, 1492, 712, 1492, 712, 1523, 529, 1523], "score": 0.79, "latex": "\\mathrm{BaS\\,1.7815\\,g m/cm^{3}}"}, {"category_id": 13, "poly": [959, 2027, 1013, 2027, 1013, 2053, 959, 2053], "score": 0.79, "latex": "145\\,\\mathrm{k}"}, {"category_id": 13, "poly": [120, 2233, 139, 2233, 139, 2259, 120, 2259], "score": 0.78, "latex": "\\mathcal{P}"}, {"category_id": 13, "poly": [1529, 1649, 1560, 1649, 1560, 1673, 1529, 1673], "score": 0.75, "latex": "+5"}, {"category_id": 13, "poly": [433, 1169, 449, 1169, 449, 1188, 433, 1188], "score": 0.71, "latex": "z"}, {"category_id": 13, "poly": [699, 540, 799, 540, 799, 567, 699, 567], "score": 0.7, "latex": "59.54\\,\\mathrm{keV}"}, {"category_id": 13, "poly": [88, 1589, 173, 1589, 173, 1617, 88, 1617], "score": 0.68, "latex": "48.529\\,\\mathrm{h}"}, {"category_id": 13, "poly": [181, 364, 204, 364, 204, 388, 181, 388], "score": 0.67, "latex": "\\copyright"}, {"category_id": 13, "poly": [1240, 2206, 1257, 2206, 1257, 2226, 1240, 2226], "score": 0.65, "latex": "x"}, {"category_id": 13, "poly": [909, 1092, 954, 1092, 954, 1119, 909, 1119], "score": 0.65, "latex": "n(\\mathbf{p})"}, {"category_id": 13, "poly": [341, 1491, 488, 1491, 488, 1522, 341, 1522], "score": 0.64, "latex": ")\\,2.9329\\,\\mathrm{gm}/\\mathrm{cm}^{3}"}, {"category_id": 13, "poly": [1400, 1461, 1472, 1461, 1472, 1488, 1400, 1488], "score": 0.54, "latex": "3.2\\,\\mathrm{mm}"}, {"category_id": 13, "poly": [618, 1428, 717, 1428, 717, 1459, 618, 1459], "score": 0.44, "latex": "\\mathrm{5\\,Ci^{241}A m}"}, {"category_id": 13, "poly": [542, 1589, 615, 1589, 615, 1617, 542, 1617], "score": 0.33, "latex": "56.25\\,\\mathrm{h}"}, {"category_id": 13, "poly": [181, 363, 280, 363, 280, 390, 181, 390], "score": 0.3, "latex": "\\copyright2013\\,\\mathrm{R}"}, {"category_id": 14, "poly": [916, 1054, 1395, 1054, 1395, 1187, 916, 1187], "score": 0.3, "latex": "\\begin{array}{r l}{\\dot{\\mathbf{\\eta}}}&{J\\left(p_{z}\\right)=\\displaystyle\\iint_{-\\infty}^{+\\infty}\\!\\!\\!n\\left(\\mathbf{p}\\right)d p_{x}d p_{y}\\mathrm{,}(1)}\\\\ {\\dot{n\\left(\\mathbf{p}\\right)}\\alpha\\displaystyle\\sum_{i}\\bigg|\\int\\psi_{i}\\left(\\mathbf{r}\\right)\\exp\\left(-i\\mathbf{p}\\cdot\\mathbf{r}\\right)d\\mathbf{r}\\bigg|^{2}\\mathrm{,}(2)}\\\\ &{\\mathrm{where}\\;\\psi_{i}(\\mathbf{r})}\\end{array}"}, {"category_id": 13, "poly": [505, 1311, 522, 1311, 522, 1336, 505, 1336], "score": 0.26, "latex": "\\underline{{3}}"}, {"category_id": 15, "poly": [89.0, 136.0, 706.0, 139.0, 706.0, 173.0, 89.0, 171.0], "score": 0.98, "text": "Department of Physics, University of Rajasthan, Jaipur 302004, India"}, {"category_id": 15, "poly": [86.0, 171.0, 704.0, 173.0, 703.0, 207.0, 86.0, 205.0], "score": 0.98, "text": "2Faculty of Sciences, Manipal University Jaipur, Jaipur 302007, India"}, {"category_id": 15, "poly": [89.0, 205.0, 804.0, 207.0, 804.0, 241.0, 89.0, 239.0], "score": 0.99, "text": "3Department of Pure & Applied Physics, University of Kota, Kota 324010, India"}, {"category_id": 15, "poly": [89.0, 261.0, 549.0, 261.0, 549.0, 295.0, 89.0, 295.0], "score": 0.98, "text": "Received 25 May 2013; Accepted 24 August 2013"}, {"category_id": 15, "poly": [89.0, 314.0, 374.0, 314.0, 374.0, 346.0, 89.0, 346.0], "score": 0.97, "text": "Academic Editor: Dilip Kanhere"}, {"category_id": 15, "poly": [89.0, 395.0, 873.0, 395.0, 873.0, 429.0, 89.0, 429.0], "score": 0.98, "text": "distribution, and reproduction in any medium, provided the original work is properly cited."}, {"category_id": 15, "poly": [89.0, 453.0, 180.0, 453.0, 180.0, 487.0, 89.0, 487.0], "score": 1.0, "text": "Abstract"}, {"category_id": 15, "poly": [89.0, 514.0, 1493.0, 514.0, 1493.0, 546.0, 89.0, 546.0], "score": 0.99, "text": "The electronic structure and electron momentum density distribution in BaO and BaS are presented using Compton spectroscopy. The frst-ever Compton profle"}, {"category_id": 15, "poly": [89.0, 570.0, 1520.0, 570.0, 1520.0, 604.0, 89.0, 604.0], "score": 0.98, "text": "Compton profles of BaO and BaS using the linear combination of atomic orbitals method. In the present computation, the correlation scheme proposed by Perdew-"}, {"category_id": 15, "poly": [89.0, 599.0, 1535.0, 599.0, 1535.0, 633.0, 89.0, 633.0], "score": 0.98, "text": "Burke-Ernzerhof and the exchange scheme of Becke were considered. The hybrid B3PW and Hartree-Fock based profles were also computed for both compounds."}, {"category_id": 15, "poly": [89.0, 629.0, 1503.0, 629.0, 1503.0, 663.0, 89.0, 663.0], "score": 0.99, "text": "The ionic configurations are performed to estimate the charge transfer on compound formation, and the present study suggests charge transfer from Ba to O and S"}, {"category_id": 15, "poly": [89.0, 658.0, 1119.0, 658.0, 1119.0, 692.0, 89.0, 692.0], "score": 0.98, "text": "atoms. On the basis of equal-valence-electron-density profles,itis found that BaO is more ionic as compared to BaS."}, {"category_id": 15, "poly": [91.0, 721.0, 236.0, 721.0, 236.0, 748.0, 91.0, 748.0], "score": 1.0, "text": "1. Introduction"}, {"category_id": 15, "poly": [89.0, 772.0, 1550.0, 775.0, 1550.0, 809.0, 89.0, 806.0], "score": 0.98, "text": "The I-VI alkaline earth compounds have interesting bond characteristics and simple crystal structures. BaO and BaS have potential applications in ight-emiting diodes"}, {"category_id": 15, "poly": [89.0, 806.0, 1550.0, 806.0, 1550.0, 841.0, 89.0, 841.0], "score": 0.98, "text": "(LEDs), laser diodes (LDs), and magnetooptical devices [14]. BaO is an indirect bandgap, whereas BaS is a direct bandgap material. At normal conditions, BaO and"}, {"category_id": 15, "poly": [89.0, 836.0, 1488.0, 836.0, 1488.0, 867.0, 89.0, 867.0], "score": 0.96, "text": "BaS crystallize in NaCl (B1) structure, but under pressure, they show structural phase transition from B1 to B2 structure [5, 6]. Using the full-potential linearized "}, {"category_id": 15, "poly": [86.0, 860.0, 1500.0, 858.0, 1501.0, 899.0, 86.0, 902.0], "score": 0.81, "text": "augmented plae wave F-LAPWhd, Drablat al  rpoted the ltronic andoptcal prpertis fBa and Baincubc phase at maland "}, {"category_id": 15, "poly": [89.0, 894.0, 1515.0, 894.0, 1515.0, 926.0, 89.0, 926.0], "score": 0.99, "text": "hydrostatic pressure. Lin et al. [8] observed that the electronic structure ofthese compounds containing oxygen atoms always obeys a different relationship from the"}, {"category_id": 15, "poly": [86.0, 923.0, 780.0, 921.0, 780.0, 955.0, 86.0, 958.0], "score": 0.98, "text": " compounds not containing oxygen atoms using density functional theory (DFT)."}, {"category_id": 15, "poly": [91.0, 972.0, 1493.0, 972.0, 1493.0, 1006.0, 91.0, 1006.0], "score": 0.97, "text": "Most ofthe earlier studies, both experimental and theoretical, involve the electronic, optical, and structural properties ofBaO and BaS [515]. To the best ofour"}, {"category_id": 15, "poly": [86.0, 999.0, 1496.0, 996.0, 1496.0, 1038.0, 86.0, 1040.0], "score": 0.8, "text": "knowlede, nne attdt ltronic strutue and mnmdnsityfBaand Ba usng Coto ptropy It swellstablhed that Ctn"}, {"category_id": 15, "poly": [89.0, 1033.0, 1550.0, 1031.0, 1550.0, 1065.0, 89.0, 1067.0], "score": 0.98, "text": "spectroscopy provides a useful test to examine the bonding in solids [16, 17]. Thus, we found it worth to study the electronic structure in BaO and BaS using Compton "}, {"category_id": 15, "poly": [1402.0, 1096.0, 1555.0, 1096.0, 1555.0, 1123.0, 1402.0, 1123.0], "score": 0.97, "text": "where integration"}, {"category_id": 15, "poly": [86.0, 1191.0, 1481.0, 1189.0, 1481.0, 1230.0, 86.0, 1233.0], "score": 0.79, "text": "wave ftionand suatonxts oeralloccpid statIn this paper, te reuts ofCoptnscattrng studya and Ba are prentd.F t"}, {"category_id": 15, "poly": [91.0, 1223.0, 1547.0, 1223.0, 1547.0, 1257.0, 91.0, 1257.0], "score": 0.97, "text": "theoretical Compton profles, first-principles calculations based on inear combination ofatomic orbitals (LCAO) method are performed using CRYSTALO6 code [18]."}, {"category_id": 15, "poly": [89.0, 1250.0, 1471.0, 1250.0, 1471.0, 1284.0, 89.0, 1284.0], "score": 0.98, "text": "The ionic model has been applied to estimate the charge transfer in these compounds. The nature ofbonding in isostructural and isovalent BaO and BaS is also"}, {"category_id": 15, "poly": [89.0, 1279.0, 1505.0, 1279.0, 1505.0, 1313.0, 89.0, 1313.0], "score": 0.98, "text": "compared using equal-valence-electron-density (EVED) profles. The paper is organized as follows. Section 2 gives the experimental details and data analysis. The"}, {"category_id": 15, "poly": [89.0, 1372.0, 504.0, 1372.0, 504.0, 1403.0, 89.0, 1403.0], "score": 0.97, "text": "2. Expe rime ntal Details and Data Analysis"}, {"category_id": 15, "poly": [91.0, 1525.0, 1515.0, 1525.0, 1515.0, 1559.0, 91.0, 1559.0], "score": 0.98, "text": "which was cooled with liquid nitrogen providing overall momentum resolution of 0.6 a.u. The spectra were recorded with a multichannel analyzer (MCA) with 4096"}, {"category_id": 15, "poly": [84.0, 1618.0, 1505.0, 1615.0, 1505.0, 1657.0, 84.0, 1659.0], "score": 0.89, "text": "processed for several systematic corrections likebackground, instrumental resoution sanple absorption, scattering crosssection, and mutipe scattering using the"}, {"category_id": 15, "poly": [89.0, 1679.0, 1562.0, 1679.0, 1562.0, 1713.0, 89.0, 1713.0], "score": 0.98, "text": "a.u., being the area of free atom Compton profle [22] in the given range. The 1 s electrons of Ba were neglected for both compounds since these do not contribute in the"}, {"category_id": 15, "poly": [86.0, 1708.0, 329.0, 1705.0, 330.0, 1742.0, 86.0, 1745.0], "score": 1.0, "text": "present experimental setup."}, {"category_id": 15, "poly": [86.0, 1769.0, 303.0, 1769.0, 303.0, 1801.0, 86.0, 1801.0], "score": 1.0, "text": "3. Theoretical Details"}, {"category_id": 15, "poly": [86.0, 1825.0, 285.0, 1825.0, 285.0, 1857.0, 86.0, 1857.0], "score": 0.98, "text": "3.1. DFT-LCAO Method"}, {"category_id": 15, "poly": [89.0, 1883.0, 1547.0, 1883.0, 1547.0, 1917.0, 89.0, 1917.0], "score": 0.98, "text": "To compute the theoretical Compton profles of BaO and BaS, the LCAO method embodied in the CRYSTAL06 code [18, 23] was employed. This code provides a"}, {"category_id": 15, "poly": [89.0, 1913.0, 1508.0, 1913.0, 1508.0, 1947.0, 89.0, 1947.0], "score": 0.96, "text": "platformto calculate electronic structure of periodic systems considering Gaussian basis sets. In the LCAO technique, each crystallne orbital is built from the inear"}, {"category_id": 15, "poly": [89.0, 1942.0, 1564.0, 1942.0, 1564.0, 1974.0, 89.0, 1974.0], "score": 0.98, "text": "combination of Bloch functions. The Bloch functions are defined in terms of local functions constructed from the atom-centered certain number of Gaussian functions. For"}, {"category_id": 15, "poly": [86.0, 1971.0, 1540.0, 1971.0, 1540.0, 2005.0, 86.0, 2005.0], "score": 0.98, "text": "Ba, O, and S, the local functions were constructed from the Gaussian type basis sets [24]. In the present DFT calculation, the crystal Hamitonian was generated using"}, {"category_id": 15, "poly": [89.0, 2000.0, 1523.0, 2000.0, 1523.0, 2034.0, 89.0, 2034.0], "score": 0.97, "text": "the correlation functional proposed by Perdew et al. [25] and exchange scheme of Becke [26]. The hybrid B3PW and Hartree-Fock (HF) based profles were also"}, {"category_id": 15, "poly": [89.0, 2056.0, 175.0, 2056.0, 175.0, 2090.0, 89.0, 2090.0], "score": 0.98, "text": "and BaS."}, {"category_id": 15, "poly": [89.0, 2117.0, 216.0, 2117.0, 216.0, 2144.0, 89.0, 2144.0], "score": 0.98, "text": "3.2. Ionic Model"}, {"category_id": 15, "poly": [84.0, 2166.0, 1525.0, 2168.0, 1525.0, 2210.0, 84.0, 2207.0], "score": 0.95, "text": "The theoretical ionic profles ofBaO and BaS for various charge transfer confgurations were calculated from thefee atom Compton profle of Ba, O, and S atoms"}, {"category_id": 15, "poly": [1407.0, 1159.0, 1540.0, 1165.0, 1539.0, 1199.0, 1407.0, 1193.0], "score": 0.93, "text": " is the electron"}, {"category_id": 15, "poly": [89.0, 1094.0, 349.0, 1094.0, 349.0, 1126.0, 89.0, 1126.0], "score": 0.97, "text": "profile. The Compton profle,"}, {"category_id": 15, "poly": [91.0, 2203.0, 417.0, 2203.0, 417.0, 2237.0, 91.0, 2237.0], "score": 0.98, "text": "[22]. The valence profles for various"}, {"category_id": 15, "poly": [792.0, 1591.0, 1542.0, 1591.0, 1542.0, 1625.0, 792.0, 1625.0], "score": 0.99, "text": "counts at the Compton peak. To deduce the true Compton profle, the raw data were"}, {"category_id": 15, "poly": [89.0, 1167.0, 347.0, 1167.0, 347.0, 1199.0, 89.0, 1199.0], "score": 0.97, "text": "is performed over a constant-"}, {"category_id": 15, "poly": [789.0, 1167.0, 888.0, 1167.0, 888.0, 1199.0, 789.0, 1199.0], "score": 0.99, "text": "is given as"}, {"category_id": 15, "poly": [684.0, 2232.0, 725.0, 2232.0, 725.0, 2266.0, 684.0, 2266.0], "score": 1.0, "text": "and"}, {"category_id": 15, "poly": [839.0, 2232.0, 1537.0, 2232.0, 1537.0, 2266.0, 839.0, 2266.0], "score": 0.97, "text": " configurations were then added to the core contribution to get total profles. All"}, {"category_id": 15, "poly": [539.0, 2203.0, 580.0, 2203.0, 580.0, 2237.0, 539.0, 2237.0], "score": 1.0, "text": "and"}, {"category_id": 15, "poly": [89.0, 1462.0, 336.0, 1462.0, 336.0, 1496.0, 89.0, 1496.0], "score": 1.0, "text": "The incident gamma-rays of"}, {"category_id": 15, "poly": [437.0, 1462.0, 694.0, 1462.0, 694.0, 1496.0, 437.0, 1496.0], "score": 0.98, "text": "were scattered at an angle of"}, {"category_id": 15, "poly": [713.0, 1494.0, 1530.0, 1491.0, 1530.0, 1525.0, 713.0, 1528.0], "score": 0.98, "text": ". The scattered radiation was analyzed using an HPGe detector (Canberra model, GLO110S)"}, {"category_id": 15, "poly": [89.0, 2030.0, 958.0, 2030.0, 958.0, 2061.0, 89.0, 2061.0], "score": 1.0, "text": "computed for both compounds [18]. The computations were performed by taking B1 structure and"}, {"category_id": 15, "poly": [1014.0, 2030.0, 1542.0, 2030.0, 1542.0, 2061.0, 1014.0, 2061.0], "score": 0.98, "text": "points in the irreducible wedge ofthe Brillouin zone for BaO"}, {"category_id": 15, "poly": [91.0, 2232.0, 119.0, 2232.0, 119.0, 2266.0, 91.0, 2266.0], "score": 0.92, "text": "the"}, {"category_id": 15, "poly": [140.0, 2232.0, 561.0, 2232.0, 561.0, 2266.0, 140.0, 2266.0], "score": 0.98, "text": "shell ofO and S atoms. The valence profles for"}, {"category_id": 15, "poly": [89.0, 1649.0, 1528.0, 1649.0, 1528.0, 1684.0, 89.0, 1684.0], "score": 0.98, "text": "computer code ofthe Warwick Group [20. 21]. Finally, the corrected profles were normalized to 23.200 for BaO and 26.434 for BaS electrons in the range of0 to"}, {"category_id": 15, "poly": [374.0, 1167.0, 432.0, 1167.0, 432.0, 1199.0, 374.0, 1199.0], "score": 1.0, "text": "plane,"}, {"category_id": 15, "poly": [450.0, 1167.0, 744.0, 1167.0, 744.0, 1199.0, 450.0, 1199.0], "score": 0.98, "text": "is scattering vector direction, and"}, {"category_id": 15, "poly": [89.0, 543.0, 698.0, 543.0, 698.0, 575.0, 89.0, 575.0], "score": 0.98, "text": "measurements on polycrystalline BaO and BaS were performed using"}, {"category_id": 15, "poly": [800.0, 543.0, 1525.0, 543.0, 1525.0, 575.0, 800.0, 575.0], "score": 0.98, "text": "gamma-rays. To interpret the experimental data, we have computed the theoretical"}, {"category_id": 15, "poly": [89.0, 365.0, 180.0, 365.0, 180.0, 397.0, 89.0, 397.0], "score": 1.0, "text": "Copyright"}, {"category_id": 15, "poly": [838.0, 2203.0, 1239.0, 2203.0, 1239.0, 2237.0, 838.0, 2237.0], "score": 0.99, "text": " configurations were computed by transferring"}, {"category_id": 15, "poly": [1258.0, 2203.0, 1557.0, 2203.0, 1557.0, 2237.0, 1258.0, 2237.0], "score": 0.95, "text": "electrons from the s shellof Ba to"}, {"category_id": 15, "poly": [405.0, 1094.0, 908.0, 1094.0, 908.0, 1126.0, 405.0, 1126.0], "score": 0.99, "text": ", is related to the ground state electron momentum density"}, {"category_id": 15, "poly": [86.0, 1494.0, 340.0, 1491.0, 340.0, 1525.0, 86.0, 1528.0], "score": 0.98, "text": "and effective density for BaC"}, {"category_id": 15, "poly": [489.0, 1494.0, 528.0, 1491.0, 528.0, 1525.0, 489.0, 1528.0], "score": 1.0, "text": "and"}, {"category_id": 15, "poly": [807.0, 1462.0, 1399.0, 1462.0, 1399.0, 1496.0, 807.0, 1496.0], "score": 0.97, "text": "by the polycrystalline sample of BaO and BaS (pellet of 18 mm dia,"}, {"category_id": 15, "poly": [1473.0, 1462.0, 1562.0, 1462.0, 1562.0, 1496.0, 1473.0, 1496.0], "score": 1.0, "text": "thickness,"}, {"category_id": 15, "poly": [86.0, 1428.0, 617.0, 1428.0, 617.0, 1469.0, 86.0, 1469.0], "score": 0.98, "text": "The measurements on BaO and BaS were performed using "}, {"category_id": 15, "poly": [718.0, 1428.0, 1552.0, 1428.0, 1552.0, 1469.0, 718.0, 1469.0], "score": 0.94, "text": "gamma-rays Compton spectrometer. The details ofthe experimental setup are available in [19]."}, {"category_id": 15, "poly": [174.0, 1591.0, 541.0, 1591.0, 541.0, 1625.0, 174.0, 1625.0], "score": 0.97, "text": "to collect 2 \u00d7 104 counts and BaS around"}, {"category_id": 15, "poly": [616.0, 1591.0, 699.0, 1591.0, 699.0, 1625.0, 616.0, 1625.0], "score": 0.89, "text": "to collect"}, {"category_id": 15, "poly": [281.0, 365.0, 1464.0, 365.0, 1464.0, 397.0, 281.0, 397.0], "score": 0.98, "text": "Kumar et al. This is an open access article distributed under the Creative Commons Atribution License, which permits unrestricted use,"}, {"category_id": 15, "poly": [89.0, 1311.0, 504.0, 1311.0, 504.0, 1345.0, 89.0, 1345.0], "score": 0.99, "text": "theoretical calculations are presented in Section"}, {"category_id": 15, "poly": [523.0, 1311.0, 1412.0, 1311.0, 1412.0, 1345.0, 523.0, 1345.0], "score": 0.98, "text": "and Section 4 is devoted to the resuts and discussion Finally, the conclusions are drawn in Section 5."}], "page_info": {"page_no": 1, "height": 2339, "width": 1653}}, {"layout_dets": [{"category_id": 0, "poly": [91.0196304321289, 1884.4053955078125, 231.04054260253906, 1884.4053955078125, 231.04054260253906, 1912.9195556640625, 91.0196304321289, 1912.9195556640625], "score": 0.9999994039535522}, {"category_id": 1, "poly": [91.3698959350586, 754.431884765625, 1535.784912109375, 754.431884765625, 1535.784912109375, 810.5221557617188, 91.3698959350586, 810.5221557617188], "score": 0.9999992251396179}, {"category_id": 1, "poly": [90.13461303710938, 1502.198486328125, 1567.8511962890625, 1502.198486328125, 1567.8511962890625, 1738.1129150390625, 90.13461303710938, 1738.1129150390625], "score": 0.9999989867210388}, {"category_id": 1, "poly": [89.23295593261719, 1941.5654296875, 1556.913330078125, 1941.5654296875, 1556.913330078125, 2087.917724609375, 89.23295593261719, 2087.917724609375], "score": 0.9999987483024597}, {"category_id": 1, "poly": [91.76690673828125, 1794.6348876953125, 1557.6793212890625, 1794.6348876953125, 1557.6793212890625, 1854.5736083984375, 91.76690673828125, 1854.5736083984375], "score": 0.9999982714653015}, {"category_id": 1, "poly": [90.50084686279297, 1102.3192138671875, 1532.22265625, 1102.3192138671875, 1532.22265625, 1133.3848876953125, 90.50084686279297, 1133.3848876953125], "score": 0.9999977946281433}, {"category_id": 1, "poly": [91.41088104248047, 197.61265563964844, 1549.43310546875, 197.61265563964844, 1549.43310546875, 256.9227600097656, 91.41088104248047, 256.9227600097656], "score": 0.9999977350234985}, {"category_id": 1, "poly": [92.2707290649414, 662.3663940429688, 1534.8604736328125, 662.3663940429688, 1534.8604736328125, 718.7718505859375, 92.2707290649414, 718.7718505859375], "score": 0.9999968409538269}, {"category_id": 1, "poly": [90.96248626708984, 312.89385986328125, 1550.7559814453125, 312.89385986328125, 1550.7559814453125, 371.8708190917969, 90.96248626708984, 371.8708190917969], "score": 0.9999966621398926}, {"category_id": 1, "poly": [89.40441131591797, 393.2928771972656, 1564.3697509765625, 393.2928771972656, 1564.3697509765625, 604.0750732421875, 89.40441131591797, 604.0750732421875], "score": 0.9999958276748657}, {"category_id": 0, "poly": [91.00100708007812, 137.44204711914062, 345.062744140625, 137.44204711914062, 345.062744140625, 167.01547241210938, 91.00100708007812, 167.01547241210938], "score": 0.9999955892562866}, {"category_id": 2, "poly": [89.0749740600586, 80.05528259277344, 1032.959228515625, 80.05528259277344, 1032.959228515625, 109.89458465576172, 89.0749740600586, 109.89458465576172], "score": 0.9999954104423523}, {"category_id": 1, "poly": [88.58851623535156, 834.2111206054688, 1564.656494140625, 834.2111206054688, 1564.656494140625, 983.0889892578125, 88.58851623535156, 983.0889892578125], "score": 0.9999943971633911}, {"category_id": 0, "poly": [92.04490661621094, 2119.915771484375, 267.8406982421875, 2119.915771484375, 267.8406982421875, 2147.420166015625, 92.04490661621094, 2147.420166015625], "score": 0.999992847442627}, {"category_id": 1, "poly": [91.69647216796875, 1151.6390380859375, 1550.22509765625, 1151.6390380859375, 1550.22509765625, 1330.3680419921875, 91.69647216796875, 1330.3680419921875], "score": 0.9999927282333374}, {"category_id": 1, "poly": [89.6108627319336, 1038.51416015625, 1536.2987060546875, 1038.51416015625, 1536.2987060546875, 1069.6767578125, 89.6108627319336, 1069.6767578125], "score": 0.9999446868896484}, {"category_id": 1, "poly": [90.9629898071289, 1387.213134765625, 1189.64501953125, 1387.213134765625, 1189.64501953125, 1418.462646484375, 90.9629898071289, 1418.462646484375], "score": 0.9999391436576843}, {"category_id": 1, "poly": [91.323486328125, 1451.559814453125, 1184.7769775390625, 1451.559814453125, 1184.7769775390625, 1480.8780517578125, 91.323486328125, 1480.8780517578125], "score": 0.9999162554740906}, {"category_id": 1, "poly": [89.67076110839844, 2178.41162109375, 1537.48095703125, 2178.41162109375, 1537.48095703125, 2237.9775390625, 89.67076110839844, 2237.9775390625], "score": 0.998978853225708}, {"category_id": 13, "poly": [640, 421, 902, 421, 902, 456, 640, 456], "score": 0.92, "latex": "\\Delta J=J^{\\mathrm{Theory}}(p_{z}\\grave{)}-J^{\\mathrm{Exp}}(p_{z})"}, {"category_id": 13, "poly": [90, 1589, 179, 1589, 179, 1621, 90, 1621], "score": 0.92, "latex": "(3\\pi^{2}n)^{1/3}"}, {"category_id": 13, "poly": [235, 833, 512, 833, 512, 868, 235, 868], "score": 0.92, "latex": "(\\Delta J=J^{\\mathrm{Theory}}(p_{z})-J^{\\mathrm{Exp}}(p_{z}))"}, {"category_id": 13, "poly": [398, 1389, 467, 1389, 467, 1419, 398, 1419], "score": 0.9, "latex": "\\Delta J(p_{z})"}, {"category_id": 13, "poly": [723, 1623, 788, 1623, 788, 1652, 723, 1652], "score": 0.89, "latex": "\\varPhi_{z}=0"}, {"category_id": 13, "poly": [398, 1453, 466, 1453, 466, 1483, 398, 1483], "score": 0.89, "latex": "\\Delta J(p_{z})"}, {"category_id": 13, "poly": [515, 542, 625, 542, 625, 572, 515, 572], "score": 0.89, "latex": "\\mathrm{Ba^{+1.0}O^{-1.0}}"}, {"category_id": 13, "poly": [804, 1798, 910, 1798, 910, 1826, 804, 1826], "score": 0.87, "latex": "p_{F}=0.938"}, {"category_id": 13, "poly": [1205, 485, 1279, 485, 1279, 509, 1205, 509], "score": 0.87, "latex": "x=1.0"}, {"category_id": 13, "poly": [278, 514, 352, 514, 352, 539, 278, 539], "score": 0.87, "latex": "x=1.5"}, {"category_id": 13, "poly": [664, 542, 770, 542, 770, 572, 664, 572], "score": 0.85, "latex": "\\mathrm{Ba^{+1.5}S^{-1.5}}"}, {"category_id": 13, "poly": [804, 579, 822, 579, 822, 604, 804, 604], "score": 0.85, "latex": "\\boldsymbol{p}"}, {"category_id": 13, "poly": [896, 1566, 925, 1566, 925, 1593, 896, 1593], "score": 0.85, "latex": "\\scriptstyle\\mathcal{P}_{F}"}, {"category_id": 13, "poly": [113, 896, 282, 896, 282, 926, 113, 926], "score": 0.85, "latex": "0.0<p_{z}<0.5\\,\\mathrm{a.u}"}, {"category_id": 13, "poly": [743, 896, 906, 896, 906, 925, 743, 925], "score": 0.85, "latex": "0.5<p_{z}<2.0\\,\\mathrm{a.v}"}, {"category_id": 13, "poly": [895, 1215, 1014, 1215, 1014, 1244, 895, 1244], "score": 0.84, "latex": "\\dot{P}_{z}=0.0\\,\\mathrm{a.u.}"}, {"category_id": 13, "poly": [514, 2035, 531, 2035, 531, 2060, 514, 2060], "score": 0.82, "latex": "p"}, {"category_id": 13, "poly": [1505, 510, 1530, 510, 1530, 543, 1505, 543], "score": 0.79, "latex": "\\chi^{2}"}, {"category_id": 13, "poly": [247, 1598, 263, 1598, 263, 1618, 247, 1618], "score": 0.79, "latex": "n"}, {"category_id": 13, "poly": [674, 1564, 715, 1564, 715, 1593, 674, 1593], "score": 0.79, "latex": "\\left(p_{F}\\right)"}, {"category_id": 13, "poly": [1116, 756, 1161, 756, 1161, 783, 1116, 783], "score": 0.77, "latex": "\\left(\\pm\\sigma\\right)"}, {"category_id": 13, "poly": [1323, 839, 1340, 839, 1340, 865, 1323, 865], "score": 0.73, "latex": "\\underline{{\\boldsymbol{3}}}"}, {"category_id": 13, "poly": [1119, 664, 1163, 664, 1163, 689, 1119, 689], "score": 0.7, "latex": "\\left(\\pm\\sigma\\right)"}, {"category_id": 13, "poly": [263, 868, 280, 868, 280, 893, 263, 893], "score": 0.68, "latex": "\\underline{{\\boldsymbol{3}}}"}, {"category_id": 13, "poly": [634, 581, 647, 581, 647, 599, 634, 599], "score": 0.67, "latex": "s"}, {"category_id": 13, "poly": [1475, 1186, 1492, 1186, 1492, 1213, 1475, 1213], "score": 0.67, "latex": "\\underline{{\\boldsymbol{5}}}"}, {"category_id": 13, "poly": [1309, 456, 1338, 456, 1338, 480, 1309, 480], "score": 0.65, "latex": "+5"}, {"category_id": 13, "poly": [278, 756, 322, 756, 322, 783, 278, 783], "score": 0.62, "latex": "(\\Delta J)"}, {"category_id": 13, "poly": [768, 484, 837, 484, 837, 510, 768, 510], "score": 0.43, "latex": "3.0\\,\\mathrm{a.u.}"}, {"category_id": 13, "poly": [739, 514, 806, 514, 806, 539, 739, 539], "score": 0.34, "latex": "3.0\\,\\mathrm{a.u.}"}, {"category_id": 13, "poly": [1333, 1243, 1400, 1243, 1400, 1269, 1333, 1269], "score": 0.33, "latex": "0.6\\,\\mathrm{a.u.}"}, {"category_id": 13, "poly": [278, 663, 321, 663, 321, 690, 278, 690], "score": 0.32, "latex": "(\\Delta J)"}, {"category_id": 13, "poly": [777, 867, 809, 867, 809, 891, 777, 891], "score": 0.27, "latex": "\\mathrm{HF}"}, {"category_id": 15, "poly": [89.0, 141.0, 342.0, 141.0, 342.0, 173.0, 89.0, 173.0], "score": 0.98, "text": "4. Results and Discussion"}, {"category_id": 15, "poly": [89.0, 200.0, 1545.0, 200.0, 1545.0, 231.0, 89.0, 231.0], "score": 0.98, "text": "The numerical values of unconvoluted spherically averaged theoretical Compton profiles (DFT-PBE, B3PW, HF, and Ionic) of BaO and BaS are presented in Table 1."}, {"category_id": 15, "poly": [91.0, 229.0, 1191.0, 229.0, 1191.0, 263.0, 91.0, 263.0], "score": 0.98, "text": "The experimental Compton profles of BaO and BaS are also given in the table including experimental errors at selected points."}, {"category_id": 15, "poly": [91.0, 317.0, 1547.0, 317.0, 1547.0, 348.0, 91.0, 348.0], "score": 0.98, "text": "Table 1: The unconvoluted theoretical (DFT-PBE, DFT-B3PW, HF, and Ionic) and experimental Compton profles for BaO and BaS. The experimental errors at few"}, {"category_id": 15, "poly": [89.0, 346.0, 772.0, 346.0, 772.0, 380.0, 89.0, 380.0], "score": 0.98, "text": "points are also presented, and all profles are normalized to the fee atom area."}, {"category_id": 15, "poly": [89.0, 397.0, 1552.0, 397.0, 1552.0, 431.0, 89.0, 431.0], "score": 0.98, "text": "In Figures 1 and 2, the experimental Compton profles ofBaO and BaS are compared with various ionic arrangements to estimate the charge transfer. For a quantitative"}, {"category_id": 15, "poly": [89.0, 487.0, 1560.0, 487.0, 1560.0, 521.0, 89.0, 521.0], "score": 0.97, "text": "the efect of charge transfer from Ba to O atoms is largely visible within 0.0 to 3.0 a.u. for BaO. The best agreement is found for x = 1.0. Figure 2 shows that the charge"}, {"category_id": 15, "poly": [89.0, 694.0, 556.0, 694.0, 556.0, 729.0, 89.0, 729.0], "score": 0.95, "text": "are convohuted with the Gaussian of 0.6 a.u. FWHM."}, {"category_id": 15, "poly": [86.0, 787.0, 558.0, 784.0, 558.0, 819.0, 86.0, 821.0], "score": 0.96, "text": " are convoluted with the Gaussian of 0.6 a.u. FWHM."}, {"category_id": 15, "poly": [89.0, 926.0, 1540.0, 923.0, 1540.0, 958.0, 89.0, 960.0], "score": 0.96, "text": "momentum region, because the contrbution in this region is mostly due to core elctrons, which remain unafected in the compound formation. Similar features are also"}, {"category_id": 15, "poly": [89.0, 953.0, 795.0, 955.0, 794.0, 989.0, 89.0, 987.0], "score": 0.96, "text": "visible in Figure 4, but the effect of exchange and correlation is not seen for BaS."}, {"category_id": 15, "poly": [91.0, 1043.0, 1535.0, 1043.0, 1535.0, 1077.0, 91.0, 1077.0], "score": 0.96, "text": "Figure 3: The difference of DFT-PBE, B3PW, and HF with experimental Compton profle of BaO. All profles are convoluted with the Gaussian of 0.6 a.u. FWHM."}, {"category_id": 15, "poly": [91.0, 1106.0, 1530.0, 1106.0, 1530.0, 1140.0, 91.0, 1140.0], "score": 0.97, "text": "Figure 4: The difference of DFT-PBE, B3PW, and HF with experimental Compton profle of BaS. Alprofiles are convoluted with the Gaussian of0.6 a.u. FWHM."}, {"category_id": 15, "poly": [89.0, 1155.0, 1523.0, 1157.0, 1523.0, 1191.0, 89.0, 1189.0], "score": 0.98, "text": "The directional Compton profles ofBaO and BaS along [100], [110], and [111] directions have been computed to examine the anisotropies [100]-[110] , [110]-"}, {"category_id": 15, "poly": [91.0, 1274.0, 1547.0, 1274.0, 1547.0, 1308.0, 91.0, 1308.0], "score": 0.98, "text": "anisotropies are visible up to 3.0 a.u. In Figure 6, the anisotropies are plotted for BaS. This figure shows similarity with BaO, but all anisotropies are diminished beyond"}, {"category_id": 15, "poly": [86.0, 1301.0, 1304.0, 1304.0, 1304.0, 1338.0, 86.0, 1335.0], "score": 0.98, "text": " 2.0 a.u. Measurements on single crystallne samples of BaO and BaS along principal directions would be valuable to examine these findings."}, {"category_id": 15, "poly": [91.0, 1508.0, 1520.0, 1508.0, 1520.0, 1540.0, 91.0, 1540.0], "score": 0.98, "text": "The nature of bonding in isostructural and isovalent BaO and BaS has been compared and plotted in Figure 7. In this figure, the experimental EVED profles of these"}, {"category_id": 15, "poly": [89.0, 1537.0, 1518.0, 1537.0, 1518.0, 1569.0, 89.0, 1569.0], "score": 0.97, "text": "compounds are considered. We also plot the theoretical EVED profles in the inset. The EVED profles were derived by normalizing valence electron profiles to 4.0"}, {"category_id": 15, "poly": [91.0, 1654.0, 1540.0, 1654.0, 1540.0, 1688.0, 91.0, 1688.0], "score": 0.98, "text": "localization of charges in BaS in the bonding direction as compared to BaO. It is worth mentioning here that the covalent bonding is a result of sharing ofelectrons, and"}, {"category_id": 15, "poly": [93.0, 1684.0, 1540.0, 1684.0, 1540.0, 1715.0, 93.0, 1715.0], "score": 0.99, "text": "hence, it increases localization ofcharge in bonding direction which results in a sharper Compton line shape [32, 33]. Therefore, we conclude that the ionic character is"}, {"category_id": 15, "poly": [91.0, 1713.0, 1505.0, 1713.0, 1505.0, 1745.0, 91.0, 1745.0], "score": 0.98, "text": "higher for BaO as compared to BaS. The larger ionic character of BaO as compared to BaS is well supported by the bulk modulus and cohesive energy data [34]"}, {"category_id": 15, "poly": [91.0, 1827.0, 1547.0, 1827.0, 1547.0, 1861.0, 91.0, 1861.0], "score": 0.98, "text": "valence profles. The inset shows the EVED profles derived from the theoretical valence profiles of these compounds. All these profles are normalized to 4.0 electrons."}, {"category_id": 15, "poly": [85.0, 1881.0, 234.0, 1886.0, 233.0, 1920.0, 83.0, 1915.0], "score": 0.97, "text": " 5. Conclusions"}, {"category_id": 15, "poly": [91.0, 1947.0, 1483.0, 1947.0, 1483.0, 1981.0, 91.0, 1981.0], "score": 0.97, "text": "Electronic structure and momentum density in BaO and BaS using Compton scattering technique are reported. The experimental values of Compton profles are"}, {"category_id": 15, "poly": [89.0, 1976.0, 1508.0, 1976.0, 1508.0, 2010.0, 89.0, 2010.0], "score": 0.98, "text": "compared with the LCAO based values for both compounds. The anisotropies in momentum densities depict larger occupied states along [1oo] direction with low"}, {"category_id": 15, "poly": [89.0, 2005.0, 1537.0, 2005.0, 1537.0, 2037.0, 89.0, 2037.0], "score": 0.99, "text": "momentum In addition, the ionic model based calculations have also been used to estimate the charge transfer in the compounds, and the model suggests a transfer of"}, {"category_id": 15, "poly": [91.0, 2064.0, 155.0, 2064.0, 155.0, 2093.0, 91.0, 2093.0], "score": 0.95, "text": "to BaS."}, {"category_id": 15, "poly": [89.0, 2119.0, 266.0, 2125.0, 265.0, 2157.0, 88.0, 2151.0], "score": 1.0, "text": "Acknowledgments"}, {"category_id": 15, "poly": [91.0, 2181.0, 1532.0, 2181.0, 1532.0, 2215.0, 91.0, 2215.0], "score": 0.97, "text": "This work is financially supported by the CSIR, New Delhi, through the Grant no. 03(1205/12EMR-II). G. Sharma is also thankful to the Head ofthe Department of"}, {"category_id": 15, "poly": [86.0, 2207.0, 891.0, 2210.0, 890.0, 2244.0, 86.0, 2242.0], "score": 0.97, "text": "Pure & Applied Physics, University ofKota, Kota, for providing the computational facities."}, {"category_id": 15, "poly": [89.0, 426.0, 639.0, 426.0, 639.0, 460.0, 89.0, 460.0], "score": 0.97, "text": "comparison of the ionic and experiment, the difference profiles "}, {"category_id": 15, "poly": [903.0, 426.0, 1520.0, 426.0, 1520.0, 460.0, 903.0, 460.0], "score": 0.94, "text": " have been deduced after convoluting alionic profles with a Gaussian"}, {"category_id": 15, "poly": [86.0, 833.0, 234.0, 833.0, 234.0, 875.0, 86.0, 875.0], "score": 0.96, "text": "The diferences"}, {"category_id": 15, "poly": [91.0, 1391.0, 397.0, 1391.0, 397.0, 1425.0, 91.0, 1425.0], "score": 0.99, "text": "Figure 5: Directional anisotropies,"}, {"category_id": 15, "poly": [468.0, 1391.0, 1188.0, 1391.0, 1188.0, 1425.0, 468.0, 1425.0], "score": 0.96, "text": ", for BaO for the pair ofdirections [100]-[110] , [110]-[111], and [100]-[111] ."}, {"category_id": 15, "poly": [91.0, 1623.0, 722.0, 1623.0, 722.0, 1657.0, 91.0, 1657.0], "score": 0.99, "text": "and isostructural compounds [27-31]. It is seen from Figure 7 that, near"}, {"category_id": 15, "poly": [789.0, 1623.0, 1476.0, 1623.0, 1476.0, 1657.0, 789.0, 1657.0], "score": 0.98, "text": "a.u., the sharpness ofCompton profles is higher for BaS, which suggests more"}, {"category_id": 15, "poly": [91.0, 1457.0, 397.0, 1457.0, 397.0, 1489.0, 91.0, 1489.0], "score": 1.0, "text": "Figure 6: Directional anisotropies,"}, {"category_id": 15, "poly": [467.0, 1457.0, 1186.0, 1457.0, 1186.0, 1489.0, 467.0, 1489.0], "score": 0.97, "text": ", for BaS for the pair ofdirections [100]-[110] , [110]-[111], and [100]-[111] ."}, {"category_id": 15, "poly": [84.0, 541.0, 514.0, 546.0, 514.0, 585.0, 84.0, 580.0], "score": 0.94, "text": " checks and from Figures 1 and 2, it isfound that"}, {"category_id": 15, "poly": [91.0, 1798.0, 803.0, 1798.0, 803.0, 1832.0, 91.0, 1832.0], "score": 0.97, "text": "Figure 7: The equal valence-electron-density (EVED) profiles of BaO and BaS ("}, {"category_id": 15, "poly": [911.0, 1798.0, 1552.0, 1798.0, 1552.0, 1832.0, 911.0, 1832.0], "score": 0.96, "text": " and 0.813 a.u., resp.). These profles are deduced from the experimental"}, {"category_id": 15, "poly": [91.0, 517.0, 277.0, 517.0, 277.0, 548.0, 91.0, 548.0], "score": 0.98, "text": "transfer configuration"}, {"category_id": 15, "poly": [626.0, 541.0, 663.0, 546.0, 663.0, 585.0, 626.0, 580.0], "score": 1.0, "text": "and"}, {"category_id": 15, "poly": [771.0, 541.0, 1537.0, 546.0, 1537.0, 585.0, 771.0, 580.0], "score": 0.98, "text": "configurations give the best agreement for BaO and BaS, respectively. Thus, the model"}, {"category_id": 15, "poly": [823.0, 577.0, 1259.0, 577.0, 1259.0, 612.0, 823.0, 612.0], "score": 1.0, "text": "states ofO and S for BaO and BaS, respectively."}, {"category_id": 15, "poly": [926.0, 1567.0, 1564.0, 1567.0, 1564.0, 1601.0, 926.0, 1601.0], "score": 0.98, "text": "tuned out to be 0.938 and 0.813 a.u., respectively, using the expression"}, {"category_id": 15, "poly": [283.0, 892.0, 742.0, 894.0, 742.0, 936.0, 283.0, 933.0], "score": 0.88, "text": "-, whilethe trend reversed in the momentum range of"}, {"category_id": 15, "poly": [907.0, 892.0, 1537.0, 894.0, 1537.0, 936.0, 907.0, 933.0], "score": 0.94, "text": ". The diference between theory and experiment is negigibe in the high"}, {"category_id": 15, "poly": [89.0, 1213.0, 894.0, 1213.0, 894.0, 1255.0, 89.0, 1255.0], "score": 0.7, "text": "forBa aBa retivFdits tat alant are psitiv"}, {"category_id": 15, "poly": [1015.0, 1213.0, 1505.0, 1213.0, 1505.0, 1255.0, 1015.0, 1255.0], "score": 0.96, "text": "for BaO. It ndicates larger occupied states along [100]"}, {"category_id": 15, "poly": [86.0, 2027.0, 513.0, 2030.0, 513.0, 2071.0, 86.0, 2069.0], "score": 0.95, "text": "1.0 and 1.5 electrons froms state ofBa atomto"}, {"category_id": 15, "poly": [532.0, 2027.0, 1552.0, 2030.0, 1552.0, 2071.0, 532.0, 2069.0], "score": 0.97, "text": "state ofO and S atoms. The EVED profles for the compounds conclude higher ionic character in BaO as compared"}, {"category_id": 15, "poly": [180.0, 1593.0, 246.0, 1593.0, 246.0, 1628.0, 180.0, 1628.0], "score": 0.95, "text": ", where"}, {"category_id": 15, "poly": [264.0, 1593.0, 1547.0, 1593.0, 1547.0, 1628.0, 264.0, 1628.0], "score": 0.99, "text": "is the valence electron density. A number ofresearchers have proved that this scheme offers a way to understand the nature ofbonding in isovalent "}, {"category_id": 15, "poly": [91.0, 1567.0, 673.0, 1567.0, 673.0, 1601.0, 91.0, 1601.0], "score": 0.95, "text": "electrons and scaling the resulting profiles by the Fermi momentum"}, {"category_id": 15, "poly": [716.0, 1567.0, 895.0, 1567.0, 895.0, 1601.0, 716.0, 1601.0], "score": 0.95, "text": ". For BaO and BaS,"}, {"category_id": 15, "poly": [1162.0, 755.0, 1532.0, 758.0, 1532.0, 792.0, 1162.0, 789.0], "score": 0.97, "text": " are also shown at points. All ionic profles"}, {"category_id": 15, "poly": [513.0, 833.0, 1322.0, 833.0, 1322.0, 875.0, 513.0, 875.0], "score": 0.88, "text": "betwenexperimental and CAO schee based Compton profle are presened nFigu"}, {"category_id": 15, "poly": [1341.0, 833.0, 1562.0, 833.0, 1562.0, 875.0, 1341.0, 875.0], "score": 0.96, "text": "and 4 for BaO and BaS,"}, {"category_id": 15, "poly": [1164.0, 665.0, 1532.0, 665.0, 1532.0, 699.0, 1164.0, 699.0], "score": 0.97, "text": "are also shown at points. All ionic profles"}, {"category_id": 15, "poly": [89.0, 867.0, 262.0, 870.0, 262.0, 904.0, 89.0, 901.0], "score": 0.96, "text": "respectively. Figure"}, {"category_id": 15, "poly": [89.0, 577.0, 633.0, 577.0, 633.0, 612.0, 89.0, 612.0], "score": 0.99, "text": "suggests the transfer of 1.0 and 1.5 electrons from the valence"}, {"category_id": 15, "poly": [648.0, 577.0, 803.0, 577.0, 803.0, 612.0, 648.0, 612.0], "score": 0.97, "text": "state of Ba to the"}, {"category_id": 15, "poly": [93.0, 1189.0, 1474.0, 1189.0, 1474.0, 1221.0, 93.0, 1221.0], "score": 0.98, "text": "[111], and [100]-[111] in the electron momentum density. Allthese anisotropies are derived from convoluted B3PW hybrid scheme and presented in Figures"}, {"category_id": 15, "poly": [1493.0, 1189.0, 1550.0, 1189.0, 1550.0, 1221.0, 1493.0, 1221.0], "score": 1.0, "text": "and 6"}, {"category_id": 15, "poly": [91.0, 458.0, 1308.0, 458.0, 1308.0, 490.0, 91.0, 490.0], "score": 0.98, "text": "function of0.6 a.u. FWHM. All ionic profles are normalized to 23.200 electrons for BaO and 26.434 electrons for BaS in the range of0 to"}, {"category_id": 15, "poly": [1339.0, 458.0, 1560.0, 458.0, 1560.0, 490.0, 1339.0, 490.0], "score": 0.96, "text": "a.u. Figure 1 depicts that"}, {"category_id": 15, "poly": [86.0, 755.0, 277.0, 758.0, 277.0, 792.0, 86.0, 789.0], "score": 0.99, "text": "Figure 2: Difference"}, {"category_id": 15, "poly": [323.0, 755.0, 1115.0, 758.0, 1115.0, 792.0, 323.0, 789.0], "score": 0.99, "text": "between convoluted ionic and experimental Compton profles of BaS. Experimental errors"}, {"category_id": 15, "poly": [353.0, 517.0, 738.0, 517.0, 738.0, 548.0, 353.0, 548.0], "score": 0.98, "text": "is closet to the experiment for BaS. Beyond"}, {"category_id": 15, "poly": [807.0, 517.0, 1504.0, 517.0, 1504.0, 548.0, 807.0, 548.0], "score": 0.98, "text": ", all configurations show identical behavior for both compounds. On the basis of"}, {"category_id": 15, "poly": [89.0, 1245.0, 1332.0, 1245.0, 1332.0, 1279.0, 89.0, 1279.0], "score": 0.98, "text": "direction with low momentum A close inspection ofthis fgure reveals that maximum anisotropy is seen between [100] and [111] directions at"}, {"category_id": 15, "poly": [1401.0, 1245.0, 1545.0, 1245.0, 1545.0, 1279.0, 1401.0, 1279.0], "score": 0.93, "text": " and 1.2 a.u. All"}, {"category_id": 15, "poly": [89.0, 665.0, 277.0, 665.0, 277.0, 699.0, 89.0, 699.0], "score": 1.0, "text": "Figure 1: Difference"}, {"category_id": 15, "poly": [322.0, 665.0, 1118.0, 665.0, 1118.0, 699.0, 322.0, 699.0], "score": 0.98, "text": "between convoluted ionic and experimental Compton profles of BaO. Experimental errors"}, {"category_id": 15, "poly": [281.0, 867.0, 776.0, 870.0, 776.0, 904.0, 281.0, 901.0], "score": 0.98, "text": "shows that for BaO all theories DFT-PBE, B3PW, and"}, {"category_id": 15, "poly": [810.0, 867.0, 1560.0, 870.0, 1559.0, 904.0, 810.0, 901.0], "score": 0.98, "text": ") predict lower momentum density as compared to experiment in the momentum range"}], "page_info": {"page_no": 2, "height": 2339, "width": 1653}}, {"layout_dets": [{"category_id": 2, "poly": [89.0936279296875, 80.74409484863281, 204.3162078857422, 80.74409484863281, 204.3162078857422, 106.50306701660156, 89.0936279296875, 106.50306701660156], "score": 0.9999979734420776}, {"category_id": 1, "poly": [103.02957153320312, 134.86175537109375, 1563.1484375, 134.86175537109375, 1563.1484375, 2057.353515625, 103.02957153320312, 2057.353515625], "score": 0.999991774559021}, {"category_id": 13, "poly": [1065, 1590, 1114, 1590, 1114, 1614, 1065, 1614], "score": 0.46, "latex": "\\mathrm{{X}}\\!=\\!\\mathbf{\\mathcal{C}}"}, {"category_id": 13, "poly": [608, 1045, 622, 1045, 622, 1061, 608, 1061], "score": 0.42, "latex": "\\cdot"}, {"category_id": 13, "poly": [231, 1131, 245, 1131, 245, 1147, 231, 1147], "score": 0.38, "latex": "\\cdot"}, {"category_id": 13, "poly": [524, 871, 537, 871, 537, 886, 524, 886], "score": 0.36, "latex": "\\cdot"}, {"category_id": 13, "poly": [872, 1914, 886, 1914, 886, 1931, 872, 1931], "score": 0.36, "latex": "\\cdot"}, {"category_id": 13, "poly": [743, 928, 757, 928, 757, 944, 743, 944], "score": 0.34, "latex": "\\cdot"}, {"category_id": 13, "poly": [795, 318, 809, 318, 809, 335, 795, 335], "score": 0.34, "latex": "\\cdot"}, {"category_id": 13, "poly": [582, 1973, 596, 1973, 596, 1988, 582, 1988], "score": 0.33, "latex": "\\cdot"}, {"category_id": 13, "poly": [305, 260, 319, 260, 319, 276, 305, 276], "score": 0.32, "latex": "\\cdot"}, {"category_id": 13, "poly": [514, 929, 527, 929, 527, 944, 514, 944], "score": 0.32, "latex": "\\cdot"}, {"category_id": 13, "poly": [756, 812, 770, 812, 770, 828, 756, 828], "score": 0.3, "latex": "\\cdot"}, {"category_id": 13, "poly": [811, 1422, 825, 1422, 825, 1437, 811, 1437], "score": 0.29, "latex": "\\cdot"}, {"category_id": 13, "poly": [1023, 319, 1038, 319, 1038, 334, 1023, 334], "score": 0.29, "latex": "\\cdot"}, {"category_id": 13, "poly": [305, 1567, 319, 1567, 319, 1582, 305, 1582], "score": 0.28, "latex": "\\cdot"}, {"category_id": 13, "poly": [940, 987, 954, 987, 954, 1002, 940, 1002], "score": 0.28, "latex": "\\cdot"}, {"category_id": 13, "poly": [456, 1740, 469, 1740, 469, 1756, 456, 1756], "score": 0.27, "latex": "\\cdot"}, {"category_id": 13, "poly": [549, 1683, 562, 1683, 562, 1698, 549, 1698], "score": 0.26, "latex": "\\cdot"}, {"category_id": 13, "poly": [685, 1740, 699, 1740, 699, 1756, 685, 1756], "score": 0.25, "latex": "\\cdot"}, {"category_id": 15, "poly": [111.0, 134.0, 1471.0, 139.0, 1471.0, 173.0, 111.0, 168.0], "score": 0.97, "text": "1. P. Cervantes, Q. Willams, M. Cote, M. Rohlfng, M. L. Cohen, and S. G. Louie, Band structures ofCsC-structured BaS and CaSe at high pressure:"}, {"category_id": 15, "poly": [148.0, 168.0, 1555.0, 168.0, 1555.0, 202.0, 148.0, 202.0], "score": 0.97, "text": "implications for metallization pressures ofthe alkaline earth chalcogenides,\u201d Physical Review B, vol. 58, no. 15, pp. 9793-9800, 1998. View at Google Scholar "}, {"category_id": 15, "poly": [146.0, 192.0, 293.0, 198.0, 292.0, 232.0, 145.0, 226.0], "score": 1.0, "text": "View at Scopus"}, {"category_id": 15, "poly": [113.0, 227.0, 1518.0, 227.0, 1518.0, 261.0, 113.0, 261.0], "score": 0.98, "text": "2. T. Lv, D. Chen, and M. Huang, \u201cQuasiparticle band structures ofBaO and BaS,\" Journal of Applied Physics, vol. 100, Article ID 086103, 3 pages, 2006."}, {"category_id": 15, "poly": [113.0, 283.0, 1500.0, 283.0, 1500.0, 317.0, 113.0, 317.0], "score": 0.96, "text": " 3. S. Drablia, H. Meradji, S. Ghemid, G. Nouet, and F. El Haj Hassan,\u03bcFirst principles investigation ofbarium chalcogenide ternary alloys,\u201d Computational"}, {"category_id": 15, "poly": [111.0, 339.0, 1508.0, 341.0, 1508.0, 375.0, 111.0, 373.0], "score": 0.97, "text": "4. M. Uudoan, T. Cain, A. Strachan, and W. A. Goddard MI, \u201cAb-initio studies of pressure induced phase transitions in BaO,\" Journal of Computer-Aided"}, {"category_id": 15, "poly": [145.0, 370.0, 1186.0, 370.0, 1186.0, 404.0, 145.0, 404.0], "score": 0.98, "text": "Materials Design, vol. 8, no. 2-3, pp. 193-202, 2001. View at Publisher \u00b7 View at Google Scholar View at Scopus"}, {"category_id": 15, "poly": [111.0, 397.0, 1535.0, 400.0, 1535.0, 434.0, 111.0, 431.0], "score": 0.98, "text": " 5. M. Alfredsson, J. P. Brodholt, P. B. Wilson et al, \u201cStructural and magnetic phase transitions in simple oxides using hybrid functionals, Molecular Simulation,"}, {"category_id": 15, "poly": [145.0, 429.0, 1009.0, 429.0, 1009.0, 463.0, 145.0, 463.0], "score": 0.97, "text": "vol. 31, no. 5, pp. 367-377, 2005. View at Publisher View at Google Scholar : View at Scopus"}, {"category_id": 15, "poly": [113.0, 458.0, 1550.0, 458.0, 1550.0, 492.0, 113.0, 492.0], "score": 0.98, "text": "6. S. T. Weir, Y. K. Vohra, and A. L. Ruoff \u201cHigh-pressure phase transitions and the equations of state ofBaS and BaO\" Physical Review B, vol. 33, no. 6, pp."}, {"category_id": 15, "poly": [145.0, 487.0, 868.0, 487.0, 868.0, 519.0, 145.0, 519.0], "score": 0.97, "text": "4221-4226, 1986. View at Publisher : View at Go0gle Scholar View at Scopus"}, {"category_id": 15, "poly": [113.0, 517.0, 1557.0, 517.0, 1557.0, 551.0, 113.0, 551.0], "score": 0.98, "text": " 7. S. Drablia, H. Meradj, S. Ghemid, N. Boukhris, B. Bouhafs, and G. Nouet, \u201cElectronic and optical properties of BaO, BaS, BaSe, BaTe and BaPo compounds"}, {"category_id": 15, "poly": [145.0, 546.0, 1552.0, 546.0, 1552.0, 580.0, 145.0, 580.0], "score": 0.98, "text": "under hydrostatic pressure,\" Modern Physics Letters B, vol. 23, no. 26, pp. 3065-3079, 2009. View at Pubisher : View at Go0gle Scholar View at Scopus"}, {"category_id": 15, "poly": [111.0, 573.0, 1552.0, 573.0, 1552.0, 607.0, 111.0, 607.0], "score": 0.97, "text": " 8. G. Q. Lin, H. Gong, and P. Wu, \u201cElectronic properties ofbarium chalcogenides from frst-principles calculations: tailoring wide-band-gap I-VI semiconductors,\""}, {"category_id": 15, "poly": [140.0, 597.0, 1240.0, 599.0, 1240.0, 641.0, 140.0, 638.0], "score": 0.91, "text": "Physical Review B, vol 71, no. 8, Artile ID 085203, 2005. Vw at Pubisher Viw at Googe Schor Vw at Scopus"}, {"category_id": 15, "poly": [108.0, 629.0, 1552.0, 631.0, 1552.0, 665.0, 108.0, 663.0], "score": 0.98, "text": " 9. M. Ameri, A. Touia, H. Khachai, Z. Mahdjoub, M. Z. Chekroun, and A. Slamani \"Ab initio study of structural and electronic properties ofbarium chalcogenide"}, {"category_id": 15, "poly": [143.0, 658.0, 1023.0, 660.0, 1023.0, 694.0, 143.0, 692.0], "score": 0.98, "text": "alloys, Materials Sciences and Applications, vol. 3, pp. 612-618, 2012. View at Google Scholar"}, {"category_id": 15, "poly": [103.0, 690.0, 1496.0, 690.0, 1496.0, 724.0, 103.0, 724.0], "score": 0.97, "text": "10. Y. Kang, Y. S. Kim Y. C. Chung, H. Kim, D. S. Kim, and J. J. Kim, \u03bcThe evaluation ofulrasof pseudopotential in predicting material properties of ionic"}, {"category_id": 15, "poly": [148.0, 719.0, 1552.0, 719.0, 1552.0, 750.0, 148.0, 750.0], "score": 0.97, "text": "systems by an ab-initio pseudopotential method,\" Journal of Ceramic Processing Research, vol. 3, no. 3, pp. 171-173, 2002. View at Google Scholar \u00b7 View"}, {"category_id": 15, "poly": [145.0, 748.0, 241.0, 748.0, 241.0, 782.0, 145.0, 782.0], "score": 1.0, "text": "at Scopus"}, {"category_id": 15, "poly": [108.0, 782.0, 150.0, 782.0, 150.0, 802.0, 108.0, 802.0], "score": 1.0, "text": "11."}, {"category_id": 15, "poly": [140.0, 777.0, 1513.0, 777.0, 1513.0, 811.0, 140.0, 811.0], "score": 0.97, "text": " R. K. Singh, A. S. Verma, and S. K. Rathi, \u201cGround state properties ofrock salt, CsCl, diamond and zinc blende structured solids,\u201d The Open Condensed"}, {"category_id": 15, "poly": [98.0, 828.0, 1535.0, 831.0, 1535.0, 872.0, 98.0, 870.0], "score": 0.92, "text": "12. M. Teng and X. Hong, \u201cPhase transion and themdyamic properties ofBaS: an Ab initio study,\u201d Wuhan University Jual of Natural Sciences, ol. 16,"}, {"category_id": 15, "poly": [103.0, 894.0, 1555.0, 894.0, 1555.0, 928.0, 103.0, 928.0], "score": 0.97, "text": "13. F. El Haj Hassan and H. Akbarzadeh, \u201cFirst-principles elastic and bonding properties ofbarium chalcogenides,' Computational Materials Science, vol. 38, no."}, {"category_id": 15, "poly": [98.0, 945.0, 1552.0, 948.0, 1552.0, 989.0, 98.0, 987.0], "score": 0.76, "text": "14. R Khnta, M Sah, HBalth t al,Sttal trn, lastic an hgprse prets ofs aka-achagend: anab ntio st"}, {"category_id": 15, "poly": [98.0, 1004.0, 1552.0, 1006.0, 1552.0, 1048.0, 98.0, 1045.0], "score": 0.91, "text": "15. Z. Feng H Hu, Z Lv, and S.Ci \u201cFirst-prinples study ofeectronic and opticalpropertes ofBaS,BaSe and BaTe,\u201d Cental Eurpean Joual of Pyi,"}, {"category_id": 15, "poly": [103.0, 1067.0, 1429.0, 1067.0, 1429.0, 1101.0, 103.0, 1101.0], "score": 0.99, "text": "16. M. J. Cooper, P. E. Mijnarends, N. Shiotani, N. Sakai, and A. Bansil, X-Ray Compton Scattering, Oxford Publishing Press, Oxford, UK, 2004."}, {"category_id": 15, "poly": [103.0, 1096.0, 1503.0, 1096.0, 1503.0, 1131.0, 103.0, 1131.0], "score": 0.97, "text": "17. M. J. Cooper, \u201cCompton scattering and electron momentum determination,\u201d\" Reports on Progress in Physics, vol 48, no. 4, pp. 415-481, 1985. View at"}, {"category_id": 15, "poly": [103.0, 1155.0, 1218.0, 1155.0, 1218.0, 1189.0, 103.0, 1189.0], "score": 0.98, "text": "18. R R. Dovesi, V. R. Saunders, C. Roetti et al, CRYSTAL06 User's Manual, University ofTorino, Torino, Canada, 2006."}, {"category_id": 15, "poly": [98.0, 1177.0, 1520.0, 1182.0, 1520.0, 1223.0, 98.0, 1218.0], "score": 0.95, "text": "19. B.K. Sharma, A. Gupta, H. Singh, S. Perkki, A. Kshirsagar, and D. G. Kanhere, \u201cCompton profle ofpaladum,\u201d Physical Review B, vol 37, no. 12, pp."}, {"category_id": 15, "poly": [143.0, 1208.0, 871.0, 1213.0, 871.0, 1248.0, 143.0, 1243.0], "score": 0.97, "text": " 6821-6826, 1988. View at Publisher View at Google Scholar : View at Scopus"}, {"category_id": 15, "poly": [98.0, 1235.0, 1387.0, 1238.0, 1387.0, 1279.0, 98.0, 1277.0], "score": 0.92, "text": "20. D.N. Tinms, Comton scattering studies of spin and momentum densities [Ph.D. thesis], University ofWarwick, Coventry, UK, 1989."}, {"category_id": 15, "poly": [96.0, 1264.0, 1555.0, 1267.0, 1555.0, 1308.0, 96.0, 1306.0], "score": 0.82, "text": "21. JFelster P Patison and M Copr, \u201cct ofml cateng nexpral Comtnprofle aMne Carlcalcuaton hilsohical Maga,"}, {"category_id": 15, "poly": [148.0, 1296.0, 831.0, 1296.0, 831.0, 1330.0, 148.0, 1330.0], "score": 0.98, "text": "vol. 30, no. 3, pp. 537-548, 1974. View at Google Scholar \u00b7 View at Scopus"}, {"category_id": 15, "poly": [98.0, 1323.0, 1530.0, 1328.0, 1530.0, 1369.0, 98.0, 1364.0], "score": 0.94, "text": " 22. F. Biggs, L. B. Mendelsohn, and J. B. Mann, \u201cHartree Fock Compton profles for the elements,\" Atomic Data and Nuclear Data Tables, vol. 16, no. 3, p."}, {"category_id": 15, "poly": [143.0, 1355.0, 672.0, 1357.0, 671.0, 1391.0, 143.0, 1389.0], "score": 0.97, "text": " 201-309, 1975. View at Googe Scholar \u00b7 View at Scopus"}, {"category_id": 15, "poly": [98.0, 1384.0, 1545.0, 1386.0, 1545.0, 1420.0, 98.0, 1418.0], "score": 0.97, "text": " 23. R. Dovesi, R. Orlando, C. Roetti C. Pisani, and V. R. Saunders, The periodic Hartree-Fock method and its implementation in the CRYSTAL code,\u201d Physica"}, {"category_id": 15, "poly": [103.0, 1447.0, 153.0, 1447.0, 153.0, 1474.0, 103.0, 1474.0], "score": 0.96, "text": "24.1"}, {"category_id": 15, "poly": [140.0, 1445.0, 428.0, 1445.0, 428.0, 1479.0, 140.0, 1479.0], "score": 0.98, "text": "http://www.tcm.phy.cam.ac.uk/."}, {"category_id": 15, "poly": [103.0, 1474.0, 1508.0, 1474.0, 1508.0, 1508.0, 103.0, 1508.0], "score": 0.98, "text": "25. J. P. Perdew, K. Burke, and M. Ermzerhof, \u201cGeneralized gradient approximation made simple,\" Physical Review Letters, vol 77, no. 18, pp. 3865-3868,"}, {"category_id": 15, "poly": [145.0, 1501.0, 578.0, 1503.0, 578.0, 1537.0, 145.0, 1535.0], "score": 0.99, "text": "1996. View at Google Scholar View at Scopus"}, {"category_id": 15, "poly": [96.0, 1525.0, 1552.0, 1528.0, 1552.0, 1569.0, 96.0, 1567.0], "score": 0.92, "text": "26. A. D.Becke, ensity-fctional exchange-nerg approxiation with corect asymtotic behavior,\u201d Physical Review A, vol. 38, no. 6, pp. 30983100, 1988."}, {"category_id": 15, "poly": [143.0, 1618.0, 1466.0, 1620.0, 1466.0, 1654.0, 143.0, 1652.0], "score": 0.97, "text": "spectroscopy,\u201d Computational Materials Science, vol. 51, no. 1, p. 340-346, 2012. View at Publisher \u00b7 View at Google Scholar View at Scopus"}, {"category_id": 15, "poly": [96.0, 1642.0, 1557.0, 1645.0, 1557.0, 1686.0, 96.0, 1684.0], "score": 0.89, "text": "28. N Munjal G Sham, V. Vyas, K.B. Joshi and B. K. Shama, \u201cAb-initio study ofstructuraland electroni properties ofAIAs,\u201d Philosophical Magazine, vol."}, {"category_id": 15, "poly": [98.0, 1703.0, 1560.0, 1708.0, 1559.0, 1742.0, 98.0, 1737.0], "score": 0.97, "text": " 29. G. Sharma, K. B. Joshi, M. C. Mishra et al., \u201cElectronic structure of AlAs: a Compton profle study,\" Journal of Alloys and Compounds, vol 485, no. 1-2, pp."}, {"category_id": 15, "poly": [101.0, 1762.0, 1562.0, 1764.0, 1562.0, 1798.0, 101.0, 1796.0], "score": 0.97, "text": " 30. R. Kumar, N. Munjal, G. Sharma, V. Vyas, M. S. Dhaka, and B. K. Sharma, \u201cElectron momentum density and phase transition in SrO\" Phase Transitions, vol."}, {"category_id": 15, "poly": [145.0, 1793.0, 846.0, 1793.0, 846.0, 1827.0, 145.0, 1827.0], "score": 0.98, "text": "85, no. 12, pp. 1098-1108, 2012. View at Publisher \u00b7 View at Go0gle Scholar"}, {"category_id": 15, "poly": [96.0, 1815.0, 1555.0, 1818.0, 1555.0, 1859.0, 96.0, 1857.0], "score": 0.93, "text": "31. W. A. Reed and P. Esenberger,\u201cGamma-raycompton profles ofdamond, sicon, and gemanum\u201d Physical Review B, vol 6, no. 12,p. 4596 4604, 1972."}, {"category_id": 15, "poly": [145.0, 1849.0, 691.0, 1849.0, 691.0, 1881.0, 145.0, 1881.0], "score": 0.97, "text": "View at Publisher : View at Google Scholar : View at Scopus"}, {"category_id": 15, "poly": [98.0, 1876.0, 1555.0, 1879.0, 1555.0, 1913.0, 98.0, 1910.0], "score": 0.97, "text": " 32. G. Sharma, K. B. Joshi, M. C. Mishra, S. Shrivastava, Y. K. Vijay, and B. K. Sharma, \u201cElectron momentum density in multiwallcarbon nanotubes,\u201d Physica E,"}, {"category_id": 15, "poly": [101.0, 1935.0, 1537.0, 1937.0, 1537.0, 1971.0, 101.0, 1969.0], "score": 0.97, "text": " 33. M. C. Mishra, R. Kumar, G. Sharma, Y. K. Vijay, and B. K. Sharmab, Size dependent electron momentum density distribution in ZnS,\u201d Physica B, vol. 406,"}, {"category_id": 15, "poly": [101.0, 1993.0, 1547.0, 1995.0, 1547.0, 2030.0, 101.0, 2027.0], "score": 0.97, "text": " 34. A. S. Verma, \u201cAn empirical model for bulk moduus and cohesive energy ofrocksalt- , zincblende- and chalcopyrite-structured solids,\u201d Physica Status Solidi B,"}, {"category_id": 15, "poly": [145.0, 2022.0, 1021.0, 2027.0, 1021.0, 2061.0, 145.0, 2056.0], "score": 0.98, "text": "vol. 246, no. 2, pp. 345-353, 2009. View at Publisher View at Go0gle Scholar \u00b7 View at Scopus"}, {"category_id": 15, "poly": [98.0, 1586.0, 1064.0, 1589.0, 1064.0, 1623.0, 98.0, 1620.0], "score": 0.98, "text": " 27. M. C. Mishra, G. Sharma, R. K. Kothari, Y. K. Vijay, and B. K. Sharma, \u201cElectronic structure ofCaX("}, {"category_id": 15, "poly": [1115.0, 1586.0, 1441.0, 1589.0, 1441.0, 1623.0, 1115.0, 1620.0], "score": 0.99, "text": "0, S, Se) compounds using Compton"}, {"category_id": 15, "poly": [148.0, 1038.0, 607.0, 1038.0, 607.0, 1072.0, 148.0, 1072.0], "score": 0.98, "text": "vol. 8, no. 5, pp. 782-788, 2010. View at Publisher"}, {"category_id": 15, "poly": [623.0, 1038.0, 996.0, 1038.0, 996.0, 1072.0, 623.0, 1072.0], "score": 0.98, "text": "View at Google Scholar : View at Scopus"}, {"category_id": 15, "poly": [146.0, 1121.0, 230.0, 1126.0, 230.0, 1160.0, 145.0, 1155.0], "score": 0.98, "text": "Publisher"}, {"category_id": 15, "poly": [246.0, 1121.0, 463.0, 1126.0, 462.0, 1160.0, 246.0, 1155.0], "score": 0.96, "text": "View at Google Scholar"}, {"category_id": 15, "poly": [145.0, 865.0, 523.0, 865.0, 523.0, 899.0, 145.0, 899.0], "score": 0.97, "text": "no. 1, pp. 33-37, 2011. View at Publisher"}, {"category_id": 15, "poly": [538.0, 865.0, 910.0, 865.0, 910.0, 899.0, 538.0, 899.0], "score": 0.98, "text": "View at Google Scholar : View at Scopus"}, {"category_id": 15, "poly": [145.0, 1908.0, 871.0, 1910.0, 871.0, 1944.0, 145.0, 1942.0], "score": 0.96, "text": "vol. 43, no. 5, pp. 1084 1086, 2011. View at Publisher View at Go0gle Scholar"}, {"category_id": 15, "poly": [887.0, 1908.0, 1031.0, 1910.0, 1031.0, 1944.0, 887.0, 1942.0], "score": 0.98, "text": "View at Scopus"}, {"category_id": 15, "poly": [758.0, 916.0, 903.0, 919.0, 903.0, 960.0, 758.0, 957.0], "score": 1.0, "text": "View at Scopus"}, {"category_id": 15, "poly": [140.0, 307.0, 794.0, 309.0, 794.0, 351.0, 140.0, 348.0], "score": 0.91, "text": "Materials Science, vol 46, no. 2,pp. 376382, 2009. Viw at Pubisher"}, {"category_id": 15, "poly": [145.0, 1966.0, 581.0, 1966.0, 581.0, 2000.0, 145.0, 2000.0], "score": 0.97, "text": "no. 22, pp. 4307-4311, 2011. View at Publisher"}, {"category_id": 15, "poly": [597.0, 1966.0, 969.0, 1966.0, 969.0, 2000.0, 597.0, 2000.0], "score": 0.97, "text": "View at Google Scholar : View at Scopus"}, {"category_id": 15, "poly": [145.0, 256.0, 304.0, 256.0, 304.0, 288.0, 145.0, 288.0], "score": 1.0, "text": "View at Publisher"}, {"category_id": 15, "poly": [320.0, 256.0, 536.0, 256.0, 536.0, 288.0, 320.0, 288.0], "score": 0.99, "text": "View at Google Scholar"}, {"category_id": 15, "poly": [138.0, 916.0, 513.0, 919.0, 513.0, 960.0, 138.0, 957.0], "score": 0.93, "text": " 2, pp. 362-368, 2006. View at Pubisher"}, {"category_id": 15, "poly": [528.0, 916.0, 742.0, 919.0, 742.0, 960.0, 528.0, 957.0], "score": 0.99, "text": "View at Google Scholar"}, {"category_id": 15, "poly": [148.0, 806.0, 755.0, 806.0, 755.0, 841.0, 148.0, 841.0], "score": 0.99, "text": "Matter Physics Journal, vol. 2, pp. 25-29, 2009. View at Publisher"}, {"category_id": 15, "poly": [771.0, 806.0, 984.0, 806.0, 984.0, 841.0, 771.0, 841.0], "score": 0.99, "text": "View at Google Scholar"}, {"category_id": 15, "poly": [145.0, 1411.0, 810.0, 1413.0, 810.0, 1455.0, 145.0, 1452.0], "score": 0.92, "text": "Status Solidi B, vol. 217, no. 1, pp. 6388, 200.Vwat Googe Schor"}, {"category_id": 15, "poly": [826.0, 1411.0, 969.0, 1413.0, 969.0, 1455.0, 826.0, 1452.0], "score": 0.95, "text": "View at Scopus"}, {"category_id": 15, "poly": [810.0, 307.0, 1022.0, 309.0, 1022.0, 351.0, 810.0, 348.0], "score": 1.0, "text": "View at Google Scholar"}, {"category_id": 15, "poly": [1039.0, 307.0, 1188.0, 309.0, 1188.0, 351.0, 1039.0, 348.0], "score": 0.97, "text": "View at Scopus"}, {"category_id": 15, "poly": [145.0, 1562.0, 304.0, 1562.0, 304.0, 1593.0, 145.0, 1593.0], "score": 1.0, "text": "View at Publisher"}, {"category_id": 15, "poly": [320.0, 1562.0, 696.0, 1562.0, 696.0, 1593.0, 320.0, 1593.0], "score": 0.98, "text": "View at Google Scholar : View at Scopus "}, {"category_id": 15, "poly": [143.0, 977.0, 939.0, 982.0, 939.0, 1016.0, 143.0, 1011.0], "score": 0.99, "text": " Physica B, vol. 371, no. 1, pp. 12-19, 2006. View at Publisher \u00b7 View at Google Scholar"}, {"category_id": 15, "poly": [955.0, 977.0, 1097.0, 982.0, 1097.0, 1016.0, 955.0, 1011.0], "score": 0.97, "text": "View at Scopus"}, {"category_id": 15, "poly": [143.0, 1732.0, 455.0, 1735.0, 455.0, 1769.0, 143.0, 1766.0], "score": 0.99, "text": " 682-686, 2009. View at Publisher"}, {"category_id": 15, "poly": [145.0, 1674.0, 548.0, 1674.0, 548.0, 1708.0, 145.0, 1708.0], "score": 1.0, "text": "92, pp. 3101-3112, 2012. View at Publisher"}, {"category_id": 15, "poly": [563.0, 1674.0, 777.0, 1674.0, 777.0, 1708.0, 563.0, 1708.0], "score": 0.94, "text": "View at Google Scholar"}, {"category_id": 15, "poly": [470.0, 1732.0, 684.0, 1735.0, 684.0, 1769.0, 470.0, 1766.0], "score": 0.97, "text": "View at Google Scholar"}, {"category_id": 15, "poly": [700.0, 1732.0, 844.0, 1735.0, 844.0, 1769.0, 700.0, 1766.0], "score": 0.99, "text": "View at Scopus"}], "page_info": {"page_no": 3, "height": 2339, "width": 1653}}]