First-principles study of orbital ordering in cubic fluoride KCrF3

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

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.

Keywords: electron density of states band structure orbital ordering first-principles calculations

Received: 14 June 2013
Revised: 03 September 2013
Accepted manuscript online:

PACS:	74.25.Ha	(Magnetic properties including vortex structures and related phenomena)
	71.20.Be	(Transition metals and alloys)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: 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).

Corresponding Authors: Chen Gang
E-mail: mingxing06@mails.jlu.edu.cn

Cite this article:

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 2014 Chin. Phys. B 23 037401

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First-principles study of orbital ordering in cubic fluoride KCrF3

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First-principles study of orbital ordering in cubic fluoride KCrF₃