Electron-correlation-induced band renormalization and Mott transition in Ca_(1-x)Sr_xVO_3

作     者：王广涛 张敏平 郑立花 

作者机构：College of Physics and Information EngineeringHenan Normal University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2011年第20卷第9期

页      面：329-333页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China (Grant No.10947001) 

主　　题：electronic structure calculation strongly correlated system metal-insulator transition 

摘      要：We present the local density approximate＋Gutzwiller results for the electronic structure of Cal-xSrxVOa. The substitution of Sr2＋ by Ca2＋ reduces the bandwidth, as the V-O-V bond angle decreases from 180° for SrVO3 to about 160° for CaVO3. However, we find that the bandwidth decrease induced by the V-O-V bond angle decrease is smaller as compared to that induced by electron correlation. In correlated electron systems, such as Cal-=Sr=VOa, the correlation effect of 3d electrons plays a leading role in determining the bandwidth. The electron correlation effect and crystal field splitting collaboratively determine whether the compounds will be in a metal state or in a Mort-insulator phase.