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Structures, phase transition, elastic properties of SnO2 from first-principles analysis
Zhu, Bo1; Liu, Chun-Mei1; Lv, Ming-Bang1; Chen, Xiang-Rong1,2; Zhu, Jun1; Ji, Guang-Fu3
Corresponding AuthorChen, Xiang-Rong(x.r.chen@tom.com)
2011-09-15
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume406Issue:18Pages:3508-3513
AbstractWe 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.
KeywordPhase transition Elastic properties SnO2 Density functional theory
Funding OrganizationNational Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education
DOI10.1016/j.physb.2011.06.036
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[10776022] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080]
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000293031300032
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104491
Collection中国科学院金属研究所
Corresponding AuthorChen, Xiang-Rong
Affiliation1.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
Recommended Citation
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.
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