Effect of pressure on the structural and elastic properties of ZnS and MgS alloys in the B3 and B1 phases

被引：14

作者：

Sahraoui, F. Ali ^{[1
]}

Zerroug, S. ^{[1
]}

Louail, L. ^{[1
]}

Maouche, D. ^{[1
]}

机构：

[1] Univ Setif, Fac Sci, Dept Phys, Setif, Algeria

来源：

MATERIALS LETTERS | 2007年 / 61卷 / 10期

关键词：

semiconductor compounds; elastic stiffness coefficients; pressure effects; transition phase; density functional theory;

D O I：

10.1016/j.matlet.2006.07.170

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

From the first-principles calculations, we have investigated the elastic stiffness coefficients C-11, C-12, C-44 and the bulk modulus B of the II-VI semiconductors ZnS and MgS under hydrostatic pressure. The calculations are based on the density functional theory within the generalized gradient approximation (GGA) for exchange-correlation interaction. For the structural properties we have shown that ZnS adopt the rocksalt (NaCl or B1) structure over 11.87 GPa pressure, the same character is adopted by MgS over 0.8 GPa. The elastic coefficients have the same behavior for the different structures of alloys; they increase with increasing pressure values. Our results for the structural parameters and equilibrium phase elastic constants are in good agreement with the available theoretical and experimental data. (c) 2006 Elsevier B.V All rights reserved.

引用

页码：1978 / 1981

页数：4