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First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure
Liu, Chun-Mei1; Chen, Xiang-Rong1,2; Ji, Guang-Fu3
Corresponding AuthorChen, Xiang-Rong(x.r.chen@tom.com)
2011-02-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume50Issue:4Pages:1571-1577
AbstractWe 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.
KeywordElastic properties Electronic structure SnO2 Density functional theory
DOI10.1016/j.commatsci.2010.12.018
Indexed BySCI
Language英语
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000287900700053
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:33[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104733
Collection中国科学院金属研究所
Corresponding AuthorChen, Xiang-Rong
Affiliation1.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
Recommended Citation
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.
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