Electronic and magnetic properties of LaRuO3 and LaFeO3: Orbital order and canted antiferromagnetism

Ya Yang,Peiyin Guo,Yanping Xie,Yang Lu,Yongsong Luo

Computational Materials Science（2021）

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摘要

•The ground-state of LaRuO3 was verified by first-principles calculation.•Orbital orders and canted antiferromagnetic order were found in LaRuO3.•Monte Carlo simulations were adopted to reveal the transition temperature of LaRuO3.•Jahn-Teller effect could explain the origin of orbital orders in LaRuO3.

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关键词

Perovskite,Orbital order,First-principles calculation,Antiferromagnetic order

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