Structures, phase transition, elastic properties of SnO2 from first-principles analysis

doi:10.1016/j.physb.2011.06.036

IMR OpenIR

	Structures, phase transition, elastic properties of SnO2 from first-principles analysis
	Zhu, Bo 1; Liu, Chun-Mei 1; Lv, Ming-Bang 1; Chen, Xiang-Rong 1,2; Zhu, Jun 1; Ji, Guang-Fu 3
通讯作者	Chen, Xiang-Rong(x.r.chen@tom.com)
	2011-09-15
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 SnO2 in the rutile-type, pyrite-type, ZrO2-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 -> ZrO2 and ZrO2 -> 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.
关键词	Phase transition Elastic properties SnO2 Density functional theory
资助者	National Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education
DOI	10.1016/j.physb.2011.06.036
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]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000293031300032
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：31[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/321006/104491
专题	中国科学院金属研究所
通讯作者	Chen, Xiang-Rong
作者单位	1.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.China Acad Engn Phys, Lab Shock Wave & Detonat Phys Res, Inst Fluid Phys, Mianyang 621900, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Bo,Liu, Chun-Mei,Lv, Ming-Bang,et al. Structures, phase transition, elastic properties of SnO2 from first-principles analysis[J]. PHYSICA B-CONDENSED MATTER,2011,406(18):3508-3513.
APA	Zhu, Bo,Liu, Chun-Mei,Lv, Ming-Bang,Chen, Xiang-Rong,Zhu, Jun,&Ji, Guang-Fu.(2011).Structures, phase transition, elastic properties of SnO2 from first-principles analysis.PHYSICA B-CONDENSED MATTER,406(18),3508-3513.
MLA	Zhu, Bo,et al."Structures, phase transition, elastic properties of SnO2 from first-principles analysis".PHYSICA B-CONDENSED MATTER 406.18(2011):3508-3513.