Insights into the ferromagnetism-antiferromagnetism transition: A first-principles study of LaFexNi1-xO3 (0≤x≤0.5)

Lili Zheng,Yueqin Wang,Fuzhang Chen, Ren Chen,Juan Gao,Yin Liu

Physics Letters A（2024）

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Abstract

•The magnetism of LaFexNi1-xO3 are investigated based on the first principles.•A detail discussion of magnetic performance of FM and AFM in LaFexNi1-xO3 system.•LaFexNi1-xO3 undergoes a magnetic transition from FM to AFM when x increases to 0.5.•The magnetic moment of O atom increases with the increase of Fe doping concentration.

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Key words

First principles,Fe doped LNO,Hybridization,Magnetic transition,Magnetic ground state

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