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

doi:10.1016/j.physb.2010.11.046

IMR OpenIR

	First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure
	Ge, Ni-Na 1; Liu, Chun-Mei 1; Cheng, Yan 1; Chen, Xiang-Rong 1,2; Ji, Guang-Fu 3
通讯作者	Cheng, Yan(yan.cheng@126.com)
	2011-02-15
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	406 期号:4 页码:742-748
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.
关键词	Elastic properties Density functional theory Sound velocity ZnSnO3
资助者	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
DOI	10.1016/j.physb.2010.11.046
收录类别	SCI
语种	英语
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
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000287717100006
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：29[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/103427
专题	中国科学院金属研究所
通讯作者	Cheng, Yan
作者单位	1.Sichuan Univ, Coll Phys Sci & Technol, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, 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.