First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure

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	First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure
	N. N. Ge; C. M. Liu; Y. Cheng; X. R. Chen; G. F. Ji
	2011
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	406 期号:4 页码:742-748
摘要	The LiNbO(3) (LN)-type structure and the ilmenite (IL)-type structure of ZnSnO(3) are investigated with the ultrasoft pseudopotential scheme in the frame of the local density approximation (LDA). The calculated lattice parameters of ZnSnO(3) 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 ZnSnO(3) have also been investigated. We find that the LN-type structure of ZnSnO(3) 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-ZnSnO(3) 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 ZnSnO(3) have also been obtained. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[ge, ni-na; liu, chun-mei; cheng, yan; chen, xiang-rong] sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [ji, guang-fu] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;cheng, y (reprint author), sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china;yan.cheng@126.com x.r.chen@tom.com
关键词	Elastic Properties Density Functional Theory Sound Velocity Znsno(3) Gas-sensing Properties Polar Oxide Znsno3 Phase-stability Optical-properties Mgsio3 Perovskite Crystals Constants Instabilities Temperature Transition
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30346
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	N. N. Ge,C. M. Liu,Y. Cheng,et al. First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure[J]. Physica B-Condensed Matter,2011,406(4):742-748.
APA	N. N. Ge,C. M. Liu,Y. Cheng,X. R. Chen,&G. F. Ji.(2011).First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure.Physica B-Condensed Matter,406(4),742-748.
MLA	N. N. Ge,et al."First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure".Physica B-Condensed Matter 406.4(2011):742-748.

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