https://doi.org/10.1140/epjp/s13360-021-02277-z
Regular Article
Unusual ferrimagnetic ground state in rhenium ferrite
1
School of Materials Science and Engineering, The University of New South Wales, 2052, Sydney, NSW, Australia
2
College of Engineering, Shibaura Institute of Technology, 135-8548, Toyosu, Koto City, Tokyo, Japan
3
Fachgebiet Keramische Werkstoffe, Technische Universität Berlin, 10623, Berlin, Germany
Received:
5
August
2021
Accepted:
7
December
2021
Published online:
15
December
2021
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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-021-02277-z.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021
