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The first-principles density functional theory calculations have been used to investigate the relation between magnetic and structural properties of LuFe2O4 for both the charge-ordered (CO) and the mixed-valence (MV) phases… Click to show full abstract
The first-principles density functional theory calculations have been used to investigate the relation between magnetic and structural properties of LuFe2O4 for both the charge-ordered (CO) and the mixed-valence (MV) phases and also to compare the electronic properties for both phases. The computed structural parameters of rhombohedral and monoclinic systems are found to be in good agreement with experimental findings. An analysis of the magnetic properties is provided considering nonmagnetic, ferromagnetic, antiferromagnetic, and ferrimagnetic model orderings. In agreement with experimental results, CO modification of LuFe2O4 is predicted to be ferrimagnetic. The GGA + U electronic structures show a semiconducting behavior of CO phase while a metallic character for MV LuFe2O4 phase.
Journal Title: Journal of Superconductivity and Novel Magnetism
Year Published: 2018
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