First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure

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	First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure
	C. M. Liu; X. R. Chen; G. F. Ji
	2011
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 SnO(2) 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.
部门归属	[liu, chun-mei; chen, xiang-rong] sichuan univ, 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.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;x.r.chen@tom.com
关键词	Elastic Properties Electronic Structure Sno(2) Density Functional Theory Density-functional Theory Optical-properties Ab-initio Phase-transitions Crystals Constants Instabilities Temperatures Dioxides 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/321006/30507
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. M. Liu,X. R. Chen,G. F. Ji. First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure[J]. Computational Materials Science,2011,50(4):1571-1577.
APA	C. M. Liu,X. R. Chen,&G. F. Ji.(2011).First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure.Computational Materials Science,50(4),1571-1577.
MLA	C. M. Liu,et al."First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure".Computational Materials Science 50.4(2011):1571-1577.