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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 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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 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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. 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