Prediction study of the structural, elastic, electronic and optical properties of the antiperovskite BiNBa3

被引：23

作者：

Rached, D. ^{[1
]}

Hichour, M. ^{[2
]}

Rabah, M. ^{[1
]}

Benalia, S. ^{[1
]}

Rached, H. ^{[1
]}

Khenata, R. ^{[2
]}

机构：

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

[2] Univ Mascara, LPQ3M, Mascara 29000, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 45-46期

关键词：

Antiperovskite; Elastic constants; Electronic properties; Optical properties; CRYSTAL-STRUCTURES; TEMPERATURE; PRINCIPLES; NITRIDES; LATTICE; SPIN;

D O I：

10.1016/j.ssc.2009.08.033

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We use an ab initio full-potential linear muffin-tin orbital method within the local density approximation (LDA) to study the structural, elastic, electronic and optical properties of the antiperovskite BiNBa3. The calculated lattice parameter is in good agreement with previous calculations. The elastic constants and their pressure dependence are calculated; we found a linear dependence of elastic stiffness on the pressure. We estimated the Debye temperature of this compound from the average sound velocity. We also present results of the effective masses for the electrons in the conduction band (CB) and the holes in the valence band (VB). To complete the fundamental characteristics of this compound we have analyzed the optical properties. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：2002 / 2006

页数：5

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