中国物理B ›› 2011, Vol. 20 ›› Issue (9): 97102-097102.doi: 10.1088/1674-1056/20/9/097102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electron-correlation-induced band renormalization and Mott transition in Ca1-xSrxVO3

王广涛, 张敏平, 郑立花   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2010-07-26 修回日期:2011-05-18 出版日期:2011-09-15 发布日期:2011-09-15

Electron-correlation-induced band renormalization and Mott transition in Ca1-xSrxVO3

Wang Guang-Tao(王广涛), Zhang Min-Ping(张敏平), and Zheng Li-Hua(郑立花)   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2010-07-26 Revised:2011-05-18 Online:2011-09-15 Published:2011-09-15

摘要: We present the local density approximate+Gutzwiller results for the electronic structure of Ca1-xSrxVO3. 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 Ca1-xSrxVO3, 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 Mott-insulator phase.

Abstract: We present the local density approximate+Gutzwiller results for the electronic structure of Ca1-xSrxVO3. 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 Ca1-xSrxVO3, 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 Mott-insulator phase.

Key words: electronic structure calculation, strongly correlated system, metal-insulator transition

中图分类号:  (Methods of electronic structure calculations)

  • 71.15.-m
71.27.+a (Strongly correlated electron systems; heavy fermions) 71.30.+h (Metal-insulator transitions and other electronic transitions)