中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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

浏览0
下载0
收藏0
其他版本

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。