First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure
文献类型：期刊论文
| 作者 | C. M. Liu ; X. R. Chen ; G. F. Ji |
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2011 |
| 卷号 | 50期号:4页码:1571-1577 |
| 关键词 | Elastic properties Electronic structure SnO(2) Density functional theory density-functional theory optical-properties ab-initio phase-transitions crystals constants instabilities temperatures dioxides stress |
| ISSN号 | 0927-0256 |
| 中文摘要 | We investigate the structural, elastic, and electronic properties of rutile-type SnO(2) 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30507]  |
| 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 | C. M. Liu,X. R. Chen,G. F. Ji. First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure[J]. Computational Materials Science,2011,50(4):1571-1577. |
| APA | C. M. Liu,X. R. Chen,&G. F. Ji.(2011).First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure.Computational Materials Science,50(4),1571-1577. |
| MLA | C. M. Liu,et al."First-principles investigations on structural, elastic and electronic properties of SnO(2) under pressure".Computational Materials Science 50.4(2011):1571-1577. |
入库方式： OAI收割
来源：金属研究所
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