Structures, phase transition, elastic properties of SnO(2) from first-principles analysis

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	Structures, phase transition, elastic properties of SnO(2) from first-principles analysis
	B. Zhu; C. M. Liu; M. B. Lv; X. R. Chen; J. Zhu; G. F. Ji
	2011
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	406 期号:18 页码:3508-3513
摘要	We investigate the structural, phase transition and elastic properties of SnO(2) in the rutile-type, pyrite-type, ZrO(2)-type and cotunnite-type phases by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are well consistent with the available experimental and other theoretical data. Also, we find that the rutile -> pyrite, pyrite -> ZrO(2) and ZrO(2)-> cotunnite phase transition occur at 12.9, 59.1 and 111.1 GPa, which are in better agreement with the experimental results than those of Gracia et al. (2007). Moreover, we obtain the pressure dependences of elastic constants for the four structures. (C) 2011 Elsevier B. V. All rights reserved.
部门归属	[zhu, bo; liu, chun-mei; lv, ming-bang; chen, xiang-rong; zhu, jun] sichuan univ, coll phys sci & technol, chengdu 610064, 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, lab shock wave & detonat phys res, inst fluid phys, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;x.r.chen@tom.com zhujun01@163.com
关键词	Phase Transition Elastic Properties Sno(2) Density Functional Theory High-pressure Phase Optical-properties Ab-initio Crystals Constants Instabilities Dependence Stress
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30992
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Zhu,C. M. Liu,M. B. Lv,et al. Structures, phase transition, elastic properties of SnO(2) from first-principles analysis[J]. Physica B-Condensed Matter,2011,406(18):3508-3513.
APA	B. Zhu,C. M. Liu,M. B. Lv,X. R. Chen,J. Zhu,&G. F. Ji.(2011).Structures, phase transition, elastic properties of SnO(2) from first-principles analysis.Physica B-Condensed Matter,406(18),3508-3513.
MLA	B. Zhu,et al."Structures, phase transition, elastic properties of SnO(2) from first-principles analysis".Physica B-Condensed Matter 406.18(2011):3508-3513.