Structures, phase transition, elastic properties of SnO2 from first-principles analysis
文献类型：期刊论文
| 作者 | Zhu, Bo1; Liu, Chun-Mei1; Lv, Ming-Bang1; Chen, Xiang-Rong1,2; Zhu, Jun1; Ji, Guang-Fu3 |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2011-09-15 |
| 卷号 | 406期号:18页码:3508-3513 |
| 关键词 | Phase transition Elastic properties SnO2 Density functional theory |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2011.06.036 |
| 通讯作者 | Chen, Xiang-Rong(x.r.chen@tom.com) |
| 英文摘要 | We 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. |
| 资助项目 | National Natural Science Foundation of China[10776022] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000293031300032 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education |
| 源URL | [http://ir.imr.ac.cn/handle/321006/104490]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Chen, Xiang-Rong |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：金属研究所
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