First-principles investigations of structural, electronic, optical and thermodynamic properties of CdxMg1-xS alloys

被引：3

作者：

Li, Xinting ^{[1
]}

Zhang, Xinyu ^{[1
]}

Qin, Jiaqian ^{[2
]}

Zhu, Yan ^{[1
]}

Zhang, Suhong ^{[1
]}

Ning, Jinliang ^{[1
]}

Ma, Mingzhen ^{[1
]}

Liu, Riping ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Chulalongkorn Univ, Met & Mat Sci Res Inst, Bangkok 10330, Thailand

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2015年 / 101卷

关键词：

CdxMg1-xS alloys; First-principle calculation; Electronic properties; Thermodynamic properties; 77 DEGREES K; LATTICE-DYNAMICS; MGS; CDS; COMPRESSION; SIMULATION; CAXMG1-XS; BEAM;

D O I：

10.1016/j.commatsci.2015.02.002

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic, optical and thermodynamic properties of CdxMg1-xS (0 <= x <= 1) alloys in rock-salt phase have been investigated using first-principles method based on density functional theory. Our calculated lattice constants and bulk moduli for MgS and CdS are in good agreement with the available theoretical and experimental data. The lattice constants increase while the bulk modulus decreases with Cd concentration increasing. The calculated band structure shows that all considered compounds are indirect gap semiconductors. The density of states and optical constants such as complex dielectric function, extinction coefficient, refractive index and absorption coefficient are also calculated and analyzed in detail. Moreover, the thermodynamic stability of these alloys is investigated by the calculated T-x phase diagram. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：242 / 247

页数：6