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

doi:10.1088/1674-1056/20/9/097102

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 Ca_1-xSr_xVO₃

王广涛, 张敏平, 郑立花

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 Ca_1-xSr_xVO₃

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

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/Abstract

摘要： We present the local density approximate+Gutzwiller results for the electronic structure of Ca_1-xSr_xVO₃. 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 Ca_1-xSr_xVO₃, 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 Ca_1-xSr_xVO₃. 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 Ca_1-xSr_xVO₃, 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)

王广涛, 张敏平, 郑立花. Electron-correlation-induced band renormalization and Mott transition in Ca_1-xSr_xVO₃[J]. 中国物理B, 2011, 20(9): 97102-097102.

Wang Guang-Tao(王广涛), Zhang Min-Ping(张敏平), and Zheng Li-Hua(郑立花) . Electron-correlation-induced band renormalization and Mott transition in Ca_1-xSr_xVO₃[J]. Chin. Phys. B, 2011, 20(9): 97102-097102.

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Electron-correlation-induced band renormalization and Mott transition in Ca_1-xSr_xVO₃

Electron-correlation-induced band renormalization and Mott transition in Ca_1-xSr_xVO₃

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