Electronic Properties of MgxCa1-xO (x = 0.0, 0.25, 0.50, 0.75 and 1.0): A First Principles Study

被引：0
|
作者：
Munjal, Neha [1 ]
Sharma, Ghanshyam [2 ]
机构：
[1] Lovely Profess Univ Jalandhar Delhi, Sch Phys Sci, GT Rd NH-1, Phagwara, Punjab, India
[2] Univ Kota, Dept Pure & Appl Phys, Kota 324010, Rajasthan, India
来源：
RESEARCH JOURNAL OF PHARMACEUTICAL BIOLOGICAL AND CHEMICAL SCIENCES | 2015年 / 6卷 / 05期
关键词：
MgCaO; LCAO method; electronic band structure; Compton profile;
D O I：
暂无
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Electronic band structures, densities of states, Compton profiles of MgxCa1-xO ternary alloy have been calculated by employing the linear combination of atomic orbitals (LCAO) method utilizing CRYSTAL code. The correlation and exchange potential is treated by the generalized-gradient approximation (GGA) given by Perdew-Burke-Ernzerhof (PBE) and Becke's ansatz respectively. Results obtained are in good agreement with earlier investigations. The study observes that band gap increases with the concentration of magnesium. Nature of bonding in the isovalent MgxCa1-xO compounds is also compared and it was found that MgO is more covalent.
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页码：428 / 435
页数：8
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