First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS
文献类型：期刊论文
| 作者 | J. Chang ; X. R. Chen ; W. Zhang ; J. Zhu |
| 刊名 | Chinese Physics B
 |
| 出版日期 | 2008 |
| 卷号 | 17期号:4页码:1377-1382 |
| 关键词 | density functional theory elastic constants thermodynamic properties Gruneisen parameter BeS beryllium chalcogenides bes ab-initio calculations equation-of-state electronic-structure optical-properties high-pressure bete constants approximation phase |
| ISSN号 | 1674-1056 |
| 中文摘要 | In this paper the elastic and thermodynamic proper-ties of the cubic zinc-blende structure BeS at different pressures and temperatures are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated results are in excellent agreement with the available experimental data and other theoretical results. It is found that the zinc-blende structure BeS should be unstable above 60GPa. The thermodynamic properties of the zinc-blende structure BeS are predicted by using the quasi-harmonic Debye model. The pressure-volume-temperature (P - V - T) relationship, the variations of the thermal expansion coefficient a and the heat capacity C(V) with pressure P and temperature T, as well as the Gruneisen parameter-pressure-temperature (gamma - P - T) relationship are obtained systematically in the ranges of 0-90GPa and 0-2000K. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32657]  |
| 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 | J. Chang,X. R. Chen,W. Zhang,et al. First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS[J]. Chinese Physics B,2008,17(4):1377-1382. |
| APA | J. Chang,X. R. Chen,W. Zhang,&J. Zhu.(2008).First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS.Chinese Physics B,17(4),1377-1382. |
| MLA | J. Chang,et al."First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS".Chinese Physics B 17.4(2008):1377-1382. |
入库方式： OAI收割
来源：金属研究所
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