First-principles calculations of structural stability, elastic, dynamical and thermodynamic properties of SiGe, SiSn, GeSn

被引：74

作者：

Zhang, Xudong ^{[1
]}

Ying, Caihong ^{[1
]}

Li, Zhijie ^{[1
]}

Shi, Guimei ^{[1
]}

机构：

[1] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2012年 / 52卷 / 03期

关键词：

First-principles calculations; Structural stability; Elastic constants; Lattice dynamics; Thermodynamics properties; OPTICAL-PROPERTIES; AB-INITIO; BAND-STRUCTURE; ELECTRONIC-PROPERTIES; HETEROSTRUCTURES; ALLOY; GEC; GAP; SNC;

D O I：

10.1016/j.spmi.2012.06.001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A first-principles calculations, based on the norm-conserving pseudopotentials and the density functional theory (DFT) and the density functional perturbation theory (DFPT) as implemented in the ABINIT code, have been performed to investigate the structural stability, elastic, lattice dynamic and thermodynamic properties of the ordered SiGe. SiSn and GeSn cubic alloy in zinc-blende (B3) structure. The calculated lattice parameters and bulk modulus agree with the previous results. The second-order elastic constants have been calculated and other related quantities such as the Young's modulus, shear modulus, anisotropy factor are also estimated. we also obtain the data of lattice dynamics and the temperature dependent properties currently lacking for SiGe, SiSn and GeSn. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as the internal energy, Helmholtz free energy, entropy and heat capacity. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：459 / 469

页数：11

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