First principles study of structural phase transition of YSb and ScSb compounds
文献类型：期刊论文
| 作者 | Z. J. Chen ; H. Y. Xiao ; X. T. Zu |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2007 |
| 卷号 | 141期号:7页码:359-364 |
| 关键词 | crystal binding and equation of state electronic band structure phase transition nacl-type structure high-pressures pseudopotentials state |
| ISSN号 | 0038-1098 |
| 中文摘要 | High pressure induced phase transition of YSb and ScSb compounds have been studied using Density Functional Theory method within Generalized Gradient Approximation. It was found that the phase transition from the NaCl-type (B1) to a CsCl-type structure (B2) began to occur at around 29 GPa for YSb compound, agreeing well with available experiments and theoretical calculations. For ScSb compound it was suggested that structural phase transition from B1 to B2 will occur at about 40 GPa, differing greatly with experimental and theoretical results. The finding that the transition pressures increase with decreasing lattice constant in the NaCl-type structure for YSb and ScSb compounds was found to be similar to the phenomena observed for LnSb (Ln: lanthanide) compounds. Mulliken charge and overlap population analysis revealed that YSb and ScSb compounds in B1 structure show similar interaction between anion and cation, while in B2 structure a higher degree of covalency was found for ScSb than that in YSb. Also, DOS and band structure of these two compounds in B1 and B2 structures were presented and analyzed. (c) 2006 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33473]  |
| 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. First principles study of structural phase transition of YSb and ScSb compounds[J]. Solid State Communications,2007,141(7):359-364. |
| APA | Z. J. Chen,H. Y. Xiao,&X. T. Zu.(2007).First principles study of structural phase transition of YSb and ScSb compounds.Solid State Communications,141(7),359-364. |
| MLA | Z. J. Chen,et al."First principles study of structural phase transition of YSb and ScSb compounds".Solid State Communications 141.7(2007):359-364. |
入库方式： OAI收割
来源：金属研究所
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