First-principles calculations of the structural, electronic and optical properties of IIA-IV antifluorite compounds

被引：36

作者：

Benhelal, O ^{[1
]}

Chahed, A ^{[1
]}

Laksari, S ^{[1
]}

Abbar, B ^{[1
]}

Bouhafs, B ^{[1
]}

Aourag, H ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Computat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2005年 / 242卷 / 10期

关键词：

D O I：

10.1002/pssb.200540063

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, electronic and optical properties of the antifluorite semiconductors Mg2X (X = Si, Ge, Sn) have been studied using the full potential linearized augmented plane wave (FPLAPW) method. For treating the exchange-correlation term, the local density approximation (LDA) has been chosen. The total energy approach is used to determine the equilibrium volume. The energy gap is found to be indirect for all the compounds. Results for electronic properties such as band structures, density of states and electronic charge densities are presented. The optical properties are derived and interpreted.

引用

页码：2022 / 2032

页数：11

共 29 条

[1] ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF MG2SI MG2GE AND MG2SN [J].