First Principle Study of structural and electronic properties of cubic inverse perovskite Ca3PbO

被引：0
|
作者：
Kaur, Tavneet [1 ]
Goyal, Megha [1 ]
Sinha, M. M. [1 ]
机构：
[1] Sant Longowal Inst Engn & Technol, Dept Phys, Sangrur 148106, Punjab, India
来源：
3RD INTERNATIONAL CONFERENCE ON CONDENSED MATTER & APPLIED PHYSICS (ICC-2019) | 2020年 / 2220卷
关键词：
SN;
D O I：
10.1063/5.0001420
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Antiperovskite materials have wide range of applications because of their unusual technological applications. An analysis of structural and electronic properties of Ca3PbO in cubic inverse perovskite phase has been made using first principle density functional theory (DFT). Exchange and correlation effects are taken into account by a generalized gradient approximation (GGA). The structural properties including the lattice constant, the bulk modulus and the pressure derivative of bulk modulus are calculated. The results of our calculations are in good agreement with other experimental and theoretical results. In addition to this, the band gap is also computed by plotting electronic band structure.
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页数：4
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