First-principles study on the orbital ordering of KCrF3

Guangtao Wang, Zhen Li, Lihua Zheng, and Zongxian Yang
Phys. Rev. B 84, 045111 – Published 7 July 2011

Abstract

The electronic, magnetic, and orbital structures of KCrF3 in its recently identified crystallographic phases (tetragonal and cubic) [S. Margadonna and G. Karotsis, J. Am. Chem. Soc. 128, 16436 (2006)] are studied by the first-principles method. In the tetragonal phase, both the generalized gradient approximation (GGA) and the generalized gradient approximation plus Hubbard parameter U (GGA + U) calculations show that the ground state is the A-type antiferromagnetic (A-AFM) configuration with G-type orbital ordering pattern. Our calculations show that the orbital structures and the magnetic configurations can be measured by the optical conductivity. In the cubic state, the GGA calculations show that the ground state is a ferromagnetic half-metal state, while the GGA + U (Ueff=3.0 eV) calculations show that the A-AFM insulator phase is the ground state. Our calculations indicate that the electron-electron interactions rather than the electron-phonon interactions are the driving forces behind the orbital ordering.

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  • Received 8 February 2011

DOI:https://doi.org/10.1103/PhysRevB.84.045111

©2011 American Physical Society

Authors & Affiliations

Guangtao Wang1,2, Zhen Li1, Lihua Zheng1, and Zongxian Yang1,2

  • 1College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007,People’s Republic of China
  • 2Henan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, People’s Republic of China

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Issue

Vol. 84, Iss. 4 — 15 July 2011

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