First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure

doi:10.1016/j.physb.2010.11.046

CORC > 金属研究所 > 中国科学院金属研究所

	First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure
	Ge, Ni-Na 2; Liu, Chun-Mei 2; Cheng, Yan 2; Chen, Xiang-Rong 2,3; Ji, Guang-Fu 1
刊名	PHYSICA B-CONDENSED MATTER
	2011-02-15
卷号	406 期号:4 页码:742-748
关键词	Elastic properties Density functional theory Sound velocity ZnSnO3
ISSN号	0921-4526
DOI	10.1016/j.physb.2010.11.046
通讯作者	Cheng, Yan(yan.cheng@126.com)
英文摘要	The LiNbO3 (LN)-type structure and the ilmenite (IL)-type structure of ZnSnO3 are investigated with the ultrasoft pseudopotential scheme in the frame of the local density approximation (LDA). The calculated lattice parameters of ZnSnO3 under zero pressure and zero temperature are in very good agreement with the existing experimental data. The pressure dependences of the elastic constants, Debye temperatures, Poisson's ratio, sound velocity, mechanical stability and mechanical anisotropy of the LN-type structure of ZnSnO3 have also been investigated. We find that the LN-type structure of ZnSnO3 is a mechanically stable phase under pressures up to 21 GPa; however, the mechanical anisotropy weakens with the increasing pressures. In addition, the calculated band structure indicates that LN-ZnSnO3 has a direct band gap of 1.669 eV, and the total and partial densities of states, under diverse pressures of the LN-type structure ZnSnO3 have also been obtained. (C) 2010 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[10776022] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080] ; State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology[GCTKF2010017]
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000287717100006
资助机构	National Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education ; State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103426]
专题	金属研究所_中国科学院金属研究所
通讯作者	Cheng, Yan
作者单位	1.China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China 2.Sichuan Univ, Coll Phys Sci & Technol, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Ge, Ni-Na,Liu, Chun-Mei,Cheng, Yan,et al. First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure[J]. PHYSICA B-CONDENSED MATTER,2011,406(4):742-748.
APA	Ge, Ni-Na,Liu, Chun-Mei,Cheng, Yan,Chen, Xiang-Rong,&Ji, Guang-Fu.(2011).First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure.PHYSICA B-CONDENSED MATTER,406(4),742-748.
MLA	Ge, Ni-Na,et al."First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure".PHYSICA B-CONDENSED MATTER 406.4(2011):742-748.