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First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure
Ge, Ni-Na1; Liu, Chun-Mei1; Cheng, Yan1; Chen, Xiang-Rong1,2; Ji, Guang-Fu3
Corresponding AuthorCheng, Yan(yan.cheng@126.com)
2011-02-15
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume406Issue:4Pages:742-748
AbstractThe LiNbO3 (LN)-type structure and the ilmenite (IL)-type structure of ZnSnO3 are investigated with the ultrasoft pseudopotential scheme in the frame of the local density approximation (LDA). The calculated lattice parameters of ZnSnO3 under zero pressure and zero temperature are in very good agreement with the existing experimental data. The pressure dependences of the elastic constants, Debye temperatures, Poisson's ratio, sound velocity, mechanical stability and mechanical anisotropy of the LN-type structure of ZnSnO3 have also been investigated. We find that the LN-type structure of ZnSnO3 is a mechanically stable phase under pressures up to 21 GPa; however, the mechanical anisotropy weakens with the increasing pressures. In addition, the calculated band structure indicates that LN-ZnSnO3 has a direct band gap of 1.669 eV, and the total and partial densities of states, under diverse pressures of the LN-type structure ZnSnO3 have also been obtained. (C) 2010 Elsevier B.V. All rights reserved.
KeywordElastic properties Density functional theory Sound velocity ZnSnO3
Funding OrganizationNational Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education ; State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology
DOI10.1016/j.physb.2010.11.046
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[10776022] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080] ; State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology[GCTKF2010017]
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000287717100006
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103425
Collection中国科学院金属研究所
Corresponding AuthorCheng, Yan
Affiliation1.Sichuan Univ, Coll Phys Sci & Technol, 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
Ge, Ni-Na,Liu, Chun-Mei,Cheng, Yan,et al. First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure[J]. PHYSICA B-CONDENSED MATTER,2011,406(4):742-748.
APA Ge, Ni-Na,Liu, Chun-Mei,Cheng, Yan,Chen, Xiang-Rong,&Ji, Guang-Fu.(2011).First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure.PHYSICA B-CONDENSED MATTER,406(4),742-748.
MLA Ge, Ni-Na,et al."First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure".PHYSICA B-CONDENSED MATTER 406.4(2011):742-748.
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