Ab-initio Study of Electronic Band Structures of CdBAs2(B = Si, Ge and Sn) Chalcopyrite Compounds

被引：0

作者：

Singh, Hardev ^{[1
]}

Singh, Mukhtiyar ^{[1
]}

Kashyap, Manish K. ^{[1
]}

机构：

[1] Kurukshetra Univ, Dept Phys, Kurukshetra 136119, Haryana, India

来源：

INTERNATIONAL CONFERENCE ON ADVANCES IN CONDENSED AND NANO MATERIALS (ICACNM-2011) | 2011年 / 1393卷

关键词：

Bandstructure; DFT; FPLAPW method;

D O I：

10.1063/1.3653663

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We present ab-initio study of electronic band structures of CdBAs2 (B = Si, Ge and Sn) compounds using full potential linearized augmented plane wave (FPLAPW) method. The exchange effects are taken into account by an orbital independent modified Becke-Johnson (MBJ) potential as coupled with correlation term given by Local Density Approximation (LDA) for all the compounds. The band gaps within MBJLDA are very close to corresponding experimental values. The largest band gap of 1.79 eV is found in CdSiAs2 among these compounds. The band structures are analyzed in terms of contributions from various electrons of these compounds.

引用

页数：2

共 6 条

[1] Investigation on some of the salient features of II-IV-V2 pnictides using band structure calculations as a tool [J].