First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure

doi:10.1016/j.commatsci.2010.12.018

IMR OpenIR

	First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure
	Liu, Chun-Mei 1; Chen, Xiang-Rong 1,2; Ji, Guang-Fu 3
通讯作者	Chen, Xiang-Rong(x.r.chen@tom.com)
	2011-02-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	50 期号:4 页码:1571-1577
摘要	We investigate the structural, elastic, and electronic properties of rutile-type SnO2 by plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are all calculated. These properties at equilibrium phase are well consistent with the available experimental and theoretical data. Especially, we study the pressure dependence of elastic properties such as the elastic constants, elastic anisotropy, aggregate acoustic velocities and elastic Debye temperature Theta. It is concluded that this structure becomes more ductile with increasing pressure up to 28 GPa. Moreover, our compressional and shear wave velocities V-P = 7.02 km/s and V-s = 3.84 km/s, as well as elastic Debye temperature Theta = 563 K at 0 GPa compare favorably with the experimental values. The pressure dependences of band structures, energy gap and density of states are also investigated. (C) 2010 Elsevier B.V. All rights reserved.
关键词	Elastic properties Electronic structure SnO2 Density functional theory
DOI	10.1016/j.commatsci.2010.12.018
收录类别	SCI
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000287900700053
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：39[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/321006/104733
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, 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	Liu, Chun-Mei,Chen, Xiang-Rong,Ji, Guang-Fu. First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure[J]. COMPUTATIONAL MATERIALS SCIENCE,2011,50(4):1571-1577.
APA	Liu, Chun-Mei,Chen, Xiang-Rong,&Ji, Guang-Fu.(2011).First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure.COMPUTATIONAL MATERIALS SCIENCE,50(4),1571-1577.
MLA	Liu, Chun-Mei,et al."First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure".COMPUTATIONAL MATERIALS SCIENCE 50.4(2011):1571-1577.