First-principles calculations on the pressure induced zircon-type to scheelite-type phase transition of CaCrO4
文献类型：期刊论文
| 作者 | Li, LY ; Yu, W ; Long, YW ; Jin, CQ |
| 刊名 | SOLID STATE COMMUNICATIONS
 |
| 出版日期 | 2006 |
| 卷号 | 137期号:7页码:358 |
| 关键词 | CALCIUM CHROMATE |
| ISSN号 | 0038-1098 |
| 通讯作者 | Jin, CQ: Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China. |
| 中文摘要 | The zircon-type and scheelite-type CaCrO4 are investigated by first-principles calculations based on density-functional theory. The calculated zircon-type lattice parameters and the oxygen positions are in agreement with the experimental results and those of scheelite-type structure are studied for the first time in this work. The theoretical phase transition pressure of CaCrO4 from zircon phase to scheelite phase is about 5.8 GPa, which is consistent with the experimental observation. From the density of states and the electronic band structures, CaCrO4 is an insulator with a direct band gap (2.16 eV) for zircon-type structure and an indirect band gap (1.98 eV) for scheelite-type structure. The bulk moduli of the two phases are evaluated from the Murnaghan equation fit to the total energies as a function of the unit cell volume. (c) 2006 Elsevier Ltd. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38233]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li, LY,Yu, W,Long, YW,et al. First-principles calculations on the pressure induced zircon-type to scheelite-type phase transition of CaCrO4[J]. SOLID STATE COMMUNICATIONS,2006,137(7):358. |
| APA | Li, LY,Yu, W,Long, YW,&Jin, CQ.(2006).First-principles calculations on the pressure induced zircon-type to scheelite-type phase transition of CaCrO4.SOLID STATE COMMUNICATIONS,137(7),358. |
| MLA | Li, LY,et al."First-principles calculations on the pressure induced zircon-type to scheelite-type phase transition of CaCrO4".SOLID STATE COMMUNICATIONS 137.7(2006):358. |
入库方式： OAI收割
来源：物理研究所
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