Structural and electronic properties of CaS Crystal: A density functional theory investigation
文献类型：期刊论文
| 作者 | Z. J. Chen ; H. Y. Xiao ; X. T. Zu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 391期号:1页码:193-198 |
| 关键词 | CaS crystal pseudopotential approach electronic structure transition pressure optical-absorption state chalcogenides equations pressure sulfides solids nacl mgs |
| ISSN号 | 0921-4526 |
| 中文摘要 | We have systematically studied the structural and electronic properties of CaS crystal by means of first-principle calculations. Our results show that this material has indirect-band-gap in the B2 structure and direct band gap in the B1, B3 and B4 structures for CaS. When the pressure is below 36.5 GPa, the B1 structure is the most stable. Above 36.5 GPa this compound will undergo a structural phase transition from the relatively open NaCl structure into the more dense CsCl atomic arrangement. (c) 2006 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/321006/33472]  |
| 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 | Z. J. Chen,H. Y. Xiao,X. T. Zu. Structural and electronic properties of CaS Crystal: A density functional theory investigation[J]. Physica B-Condensed Matter,2007,391(1):193-198. |
| APA | Z. J. Chen,H. Y. Xiao,&X. T. Zu.(2007).Structural and electronic properties of CaS Crystal: A density functional theory investigation.Physica B-Condensed Matter,391(1),193-198. |
| MLA | Z. J. Chen,et al."Structural and electronic properties of CaS Crystal: A density functional theory investigation".Physica B-Condensed Matter 391.1(2007):193-198. |
入库方式： OAI收割
来源：金属研究所
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