Abstract
Through comprehensive density functional calculations, we predict the stability of a rhenium-based ferrite, ReFe2O4, in a distorted spinel-based structure. In ReFe2O4, all Re and half of the Fe ions occupy the octahedral sites while the remaining Fe ions occupy the tetrahedral sites. All Re ions are predicted to be at a + 4 oxidation state with a low spin configuration (S = 3/2), while all Fe ions are predicted to be at a + 2 oxidation state with a high-spin state configuration (S = 2). Magnetically, ReFe2O4 adopts an unconventional ferrimagnetic state in which the magnetic moment of Re opposes the magnetic moments of both tetrahedral and octahedral Fe ions. The spin–orbit coupling is found to cause a slight spin canting of ~ 1.5°. The predicted magnetic ground state is unlike the magnetic alignment usually observed in ferrites, where the tetrahedral cations oppose the spin of the octahedral cations. Given that the density of states analysis predicts a half-metallic character driven by the presence of Re t2g states at the Fermi level, this compound shows promise towards potential spintronics applications.
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MHNA and DAHH involved in conceptualisation; MHNA and MF involved in methodology; MHNA and MF contributed to software; MHNA, MF, and DAHH involved in writing—original draft preparation; MHNA, MF, and DAHH involved in writing—review and editing; MHNA and DAHH involved in resource acquisition. All authors have read and agreed to the published version of the manuscript.
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Assadi, M.H.N., Fronzi, M. & Hanaor, D.A.H. Unusual ferrimagnetic ground state in rhenium ferrite. Eur. Phys. J. Plus 137, 21 (2022). https://doi.org/10.1140/epjp/s13360-021-02277-z
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DOI: https://doi.org/10.1140/epjp/s13360-021-02277-z