First-principles calculations of structural properties and lattice dynamics in ZnSexTe1-x alloys

被引：1
|
作者：
Nassour, Ayoub [1 ]
机构：
[1] Univ Lorraine, CRM2, UMR 7036, Inst Jean Barriol, F-54506 Vandoeuvre Les Nancy, France
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 77卷
关键词：
Semiconductors; Phonons; Density functional theory; Special quasi-random structures; STATE; CRYSTALS; PHONONS; MODEL; ZNS;
D O I：
10.1016/j.commatsci.2013.05.010
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We report ab initio calculations of the structural properties and lattice dynamics of ZnSexTe1-x. The structural, dielectric and dynamical properties were determined for the bulk materials (ZnSe and ZnTe). To study the alloy-disorder, special quasi-random structures are used, where the Se and Te atoms are randomly positioned and controlled by the pair correlation functions. The variation of lattice parameter, bonds length and radial distribution function, are calculated using a plane wave pseudopotential method within the density functional theory. A linear response approach is used to derive phonons spectra. The results are in good agreement with extended X-ray absorption fine structure (EXAFS) and Raman spectra. (c) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：403 / 407
页数：5
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