Density functional analysis of the spin exchange interactions and charge order patterns in the layered magnetic oxides YBaM2O5 (M = Mn, Fe, Co).
作者： Yuemei Zhang , Myung-Hwan Whangbo
DOI: 10.1021/IC200963G
关键词: Condensed matter physics 、 Ion 、 Chemistry 、 Spin (physics) 、 Chemical physics 、 Charge (physics) 、 Order (group theory)
摘要: The spin and charge order phenomena of the layered magnetic oxides YBaM(2)O(5) (M = Mn, Fe, Co) were analyzed on basis density functional calculations. We evaluated exchange interactions by performing energy-mapping analysis based calculations to find why they undergo a three-dimensional ordering at high temperature. estimated relative stabilities checkerboard stripe patterns optimizing their structures with probe if nature pattern depends whether transition-metal ions are Jahn-Teller active.
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