First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO3 under pressure

被引：31
作者：
Liu, Qi-Jun [1 ,2 ]
Qin, Han [1 ,2 ]
Jiao, Zhen [1 ,2 ]
Liu, Fu-Sheng [1 ,2 ]
Liu, Zheng-Tang [3 ]
机构：
[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 610031, Peoples R China
[2] Southwest Jiaotong Univ, Bond & Band Engn Grp, Sichuan Prov Key Lab, Univ High Pressure Sci & Technol, Chengdu 610031, Peoples R China
[3] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China
来源：
MATERIALS CHEMISTRY AND PHYSICS | 2016年 / 180卷
基金：
中国国家自然科学基金;
关键词：
Oxides; Ab initio calculations; Elastic properties; Mechanical properties; Electronic structure; GAS-SENSING PROPERTY; POLAR OXIDE ZNSNO3; LINBO3-TYPE STRUCTURE; OPTICAL-PROPERTIES; PEROVSKITE; NANOGENERATOR; CRYSTALS; EXCHANGE; SENSORS;
D O I：
10.1016/j.matchemphys.2016.05.041
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculations of the structural, elastic, mechanical and electronic properties of ilmenite-type ZnSnO3 under pressure have been investigated in the present paper. Our calculated lattice constants at zero pressure are in agreement with the published theoretical and experimental data. The elastic constants at zero and high pressure have been obtained, which are used to discuss the mechanical stability of ilmenite-type ZnSnO3. The mechanical properties such as bulk modulus, shear modulus, Young's modulus and Poisson's ratio under pressure have been studied. Electronic properties show that ilmenite-type ZnSnO3 is shown to be a direct bandgap of 1.063 (GGA-PW91)/3.977 (PBEO) eV. The bandgap increases with the increasing pressure. Moreover, the partial density of states has been analyzed to explain the increased bandgap. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：75 / 81
页数：7
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