| First principles study of structural phase transition of YSb and ScSb compounds | |
| Z. J. Chen; H. Y. Xiao; X. T. Zu | |
| 2007 | |
| Source Publication | Solid State Communications
 |
| ISSN | 0038-1098 |
| Volume | 141Issue:7Pages:359-364 |
| Abstract | 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. |
| description.department | univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. acad sinica, int ctr mat phys, shenyang 110015, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com |
| Keyword | Crystal Binding And Equation Of State Electronic Band Structure Phase Transition Nacl-type Structure High-pressures Pseudopotentials State |
| URL | 查看原文 |
| WOS ID | WOS:000244423600001 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/33473 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment