1. Unusual ferrimagnetic ground state in rhenium ferrite
- Author
-
M. Hussein N. Assadi, Marco Fronzi, and Dorian A. H. Hanaor
- Subjects
Chemical Physics (physics.chem-ph) ,Condensed Matter - Materials Science ,Physics::Instrumentation and Detectors ,Condensed Matter::Other ,General Physics and Astronomy ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,Applied Physics (physics.app-ph) ,Physics - Applied Physics ,DFT ,Condensed Matter::Materials Science ,Physics - Chemical Physics ,Ferrimagnetism ,Physics::Accelerator Physics ,Physics::Chemical Physics ,Rhenium Ferrite - 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, ReFe2O4adopts 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 Ret2gstates at the Fermi level, this compound shows promise towards potential spintronics applications.
- Published
- 2021