First principles calculations of the structural and elastic properties of the filled tetrahedral compounds LiCdX (X = N, P, As)

被引：8

作者：

Mellouki, A. ^{[1
]}

Kalarasse, L. ^{[1
]}

Bennecer, B. ^{[1
]}

Kalarasse, F. ^{[1
]}

机构：

[1] Univ Guelma, Fac Sci & Engn, Phys Lab, Guelma 24000, Algeria

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 42卷 / 04期

关键词：

semiconductors; ab initio calculations; elastic properties;

D O I：

10.1016/j.commatsci.2007.09.006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have investigated the structural and elastic properties of the Nowotny-Juza filled tetrahedral compounds LiCdX (X = N, P, As) by using the full-potential linearized augmented plane wave method within the local density approximation. The alpha-phase for the studied materials, which is energetically favourable than the P one, is softer than the binary analogous compounds; InN, InP and InAs. The calculated sound speeds are quantitatively similar for the ternaries and their binary analogous compounds. These results are confirmed by the data obtained from the phonon spectra for LiCdP and LiCdAs, using the plane wave pseudopotential method. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：579 / 583

页数：5

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