First-principles study of orbital ordering in cubic fluoride KCrF3

doi:10.1088/1674-1056/23/3/037401

中国物理B ›› 2014, Vol. 23 ›› Issue (3): 37401-037401.doi: 10.1088/1674-1056/23/3/037401

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

First-principles study of orbital ordering in cubic fluoride KCrF₃

明星^{a b}, 熊良斌^a, 徐火希^a, 杜菲^b, 王春忠^b, 陈岗^b

a College of Physics and Electronic Information, Huanggang Normal University, Huanggang 438000, China;
b College of Physics, State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

收稿日期:2013-06-14 修回日期:2013-09-03 出版日期:2014-03-15 发布日期:2014-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11104101 and 11004073) and the Scientific and Technologic Research Program of Department of Education of Hubei Province, China (Grant No. D20132902).

First-principles study of orbital ordering in cubic fluoride KCrF₃

Ming Xing (明星)^{a b}, Xiong Liang-Bin (熊良斌)^a, Xu Huo-Xi (徐火希)^a, Du Fei (杜菲)^b, Wang Chun-Zhong (王春忠)^b, Chen Gang (陈岗)^b

a College of Physics and Electronic Information, Huanggang Normal University, Huanggang 438000, China;
b College of Physics, State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

Received:2013-06-14 Revised:2013-09-03 Online:2014-03-15 Published:2014-03-15
Contact: Chen Gang E-mail:mingxing06@mails.jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11104101 and 11004073) and the Scientific and Technologic Research Program of Department of Education of Hubei Province, China (Grant No. D20132902).

摘要/Abstract

摘要： Comprehensive first-principles calculations are performed to provide insight into the intriguing physical properties of the ternary cubic fluoride KCrF₃. The electronic structures exhibit a prominent dependence on the effective local Coulomb interaction parameter U_eff. The ground state of the cubic phase is a ferromagnetic (FM) half-metal with U_eff equal to 0, 2, and 4 eV, whereas the insulating A-type antiferromagnetic (A-AFM) state with concomitant homogeneous orbital ordering is more robust than the FM state for U_eff exceeding 4 eV. We propose that the origin of the orbital ordering is purely electronic when the cooperative Jahn–Teller distortions are absent in cubic KCrF₃.

关键词: electron density of states, band structure, orbital ordering, first-principles calculations

Abstract: Comprehensive first-principles calculations are performed to provide insight into the intriguing physical properties of the ternary cubic fluoride KCrF₃. The electronic structures exhibit a prominent dependence on the effective local Coulomb interaction parameter U_eff. The ground state of the cubic phase is a ferromagnetic (FM) half-metal with U_eff equal to 0, 2, and 4 eV, whereas the insulating A-type antiferromagnetic (A-AFM) state with concomitant homogeneous orbital ordering is more robust than the FM state for U_eff exceeding 4 eV. We propose that the origin of the orbital ordering is purely electronic when the cooperative Jahn–Teller distortions are absent in cubic KCrF₃.

Key words: electron density of states, band structure, orbital ordering, first-principles calculations

中图分类号: (Magnetic properties including vortex structures and related phenomena)

74.25.Ha

71.20.Be (Transition metals and alloys) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

明星, 熊良斌, 徐火希, 杜菲, 王春忠, 陈岗. First-principles study of orbital ordering in cubic fluoride KCrF₃[J]. 中国物理B, 2014, 23(3): 37401-037401.

Ming Xing (明星), Xiong Liang-Bin (熊良斌), Xu Huo-Xi (徐火希), Du Fei (杜菲), Wang Chun-Zhong (王春忠), Chen Gang (陈岗). First-principles study of orbital ordering in cubic fluoride KCrF₃[J]. Chin. Phys. B, 2014, 23(3): 37401-037401.

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First-principles study of orbital ordering in cubic fluoride KCrF₃

First-principles study of orbital ordering in cubic fluoride KCrF₃

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