Transition phase and electronic structure of SrS under pressure from first-principles calculations
文献类型：期刊论文
| 作者 | L. Y. Lu ; J. J. Tan ; O. H. Jia ; X. R. Chen |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 399期号:1页码:66-69 |
| 关键词 | electronic structure generalized gradient approximation high pressure SrS solids srte |
| ISSN号 | 0921-4526 |
| 中文摘要 | The transition phase and the electronic properties of SrS in the NaCl structure (B1) and the CsCl structure (B2) are investigated by ab initio plane-wave pseuclopotential density functional theory method. The transition pressure obtained is in good agreement with the experimental data and other theoretical results. The pressure and temperature dependences of the band gaps of SrS in the B1 structure are presented. It is found that the effect of pressure on energy gaps is contrary to that of temperature. For SrS in the B2 structure, the pressure dependence of the band gaps is also plotted. The calculated metallization pressure is 63.3 GPa, well consistent with experimental and other theoretical data. (c) 2007 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33737]  |
| 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 | L. Y. Lu,J. J. Tan,O. H. Jia,et al. Transition phase and electronic structure of SrS under pressure from first-principles calculations[J]. Physica B-Condensed Matter,2007,399(1):66-69. |
| APA | L. Y. Lu,J. J. Tan,O. H. Jia,&X. R. Chen.(2007).Transition phase and electronic structure of SrS under pressure from first-principles calculations.Physica B-Condensed Matter,399(1),66-69. |
| MLA | L. Y. Lu,et al."Transition phase and electronic structure of SrS under pressure from first-principles calculations".Physica B-Condensed Matter 399.1(2007):66-69. |
入库方式： OAI收割
来源：金属研究所
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