Structures, phase transition, elastic properties of SnO(2) from first-principles analysis
文献类型：期刊论文
| 作者 | B. Zhu ; C. M. Liu ; M. B. Lv ; X. R. Chen ; J. Zhu ; G. F. Ji |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2011 |
| 卷号 | 406期号:18页码:3508-3513 |
| 关键词 | Phase transition Elastic properties SnO(2) Density functional theory high-pressure phase optical-properties ab-initio crystals constants instabilities dependence stress |
| ISSN号 | 0921-4526 |
| 中文摘要 | We investigate the structural, phase transition and elastic properties of SnO(2) in the rutile-type, pyrite-type, ZrO(2)-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 -> ZrO(2) and ZrO(2)-> 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30992]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | B. Zhu,C. M. Liu,M. B. Lv,et al. Structures, phase transition, elastic properties of SnO(2) from first-principles analysis[J]. Physica B-Condensed Matter,2011,406(18):3508-3513. |
| APA | B. Zhu,C. M. Liu,M. B. Lv,X. R. Chen,J. Zhu,&G. F. Ji.(2011).Structures, phase transition, elastic properties of SnO(2) from first-principles analysis.Physica B-Condensed Matter,406(18),3508-3513. |
| MLA | B. Zhu,et al."Structures, phase transition, elastic properties of SnO(2) 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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