First-principles calculations of structural, electronic and optical properties of BaGaXH (X=Si, Ge, Sn)

被引：3
|
作者：
Chihi, T. [1 ]
Ghebouli, M. A. [2 ]
Ghebouli, B. [3 ]
Bouhemadou, A. [4 ]
Fatmi, M. [5 ,6 ]
Bin-Omran, S. [7 ]
机构：
[1] Univ Setif 1, LENMC, Setif 19000, Algeria
[2] Univ Bordj Bou Arreridj, Dept Phys, El Anasser Ex Galbois 34000, Algeria
[3] Univ Setif 1, Dept Phys, Fac Sci, Lab Studying Surfaces & Interfaces Solids Mat, Setif 19000, Algeria
[4] Univ Setif 1, Dept Phys, Fac Sci, Lab Dev New Mat & Their Characterizat, Setif 19000, Algeria
[5] Univ Setif 1, RUEM, Setif 19000, Algeria
[6] Univ Setif 1, LP3M, Setif 19000, Algeria
[7] King Saud Univ, Coll Sci, Dept Phys & Astron, Riadh 11451, Saudi Arabia
来源：
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2013年 / 16卷 / 06期
关键词：
First principles calculations; Periodic table; Gallium monohydride; ELASTIC-CONSTANTS; SINGLE-CRYSTAL;
D O I：
10.1016/j.mssp.2013.05.015
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The structural, elastic, electronic and optical properties of the gallium monohydrides BaGaXH (X=Si, Ge, Sn) have been investigated by means of first principles calculations. The low values of the B/G ratio of these compounds correspond to the brittle nature, which is due to the hydrogen presence. The bulk modulus, Young's modulus, shear modulus decrease from Si to Sn for BaGaXH (X=Si, Ge, Sn) in the same column in the periodic table. Also the Debye temperature of these compounds has a relative high theta(D), value indicating that they possess good thermal conductivity. The mean sound velocities have a progressive decrease from silicon (Si) to tin (Sn). (C) 2013 Elsevier Ltd. All rights reserved.
引用
收藏
页码：1558 / 1565
页数：8
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