1. Orthogonal magnetic structures of Fe4O5:representation analysis and DFT calculations
- Author
-
Zhandun, V. S., Kazak, N. V., Kupenko, I., Vasiukov, D. M., Li, X., Blackburn, E., and Ovchinnikov, S. G.
- Subjects
Condensed Matter - Materials Science ,Condensed Matter - Strongly Correlated Electrons ,Strongly Correlated Electrons (cond-mat.str-el) ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences - Abstract
The magnetic and electronic structures of Fe4O5 have been investigated at ambient and high pressures via a combination of representation analysis, density functional theory (DFT+U) calculations, and M\"ossbauer spectroscopy. A few spin configurations corresponding to the different irreducible representations have been considered. The total-energy calculations reveal that the magnetic ground state of Fe4O5 corresponds to an orthogonal spin order. Depending on the magnetic propagation vector k two spin ordered phases with minimal energy differences are realized. The lowest energy magnetic phase is related to k = (0, 0, 0) and is characterized by the ferromagnetic ordering of the iron magnetic moments at prismatic sites along the b axis and antiferromagnetic ordering of iron moments at octahedral sites along the c axis. For the k = (1/2, 0, 0) phase, the moments in the prisms are antiferromagnetically ordered along the b axis and the moments in the octahedra are still antiferromagnetically ordered along the c axis. Under high pressure, the Fe4O5 exhibits magnetic transitions with corresponding electronic transitions of the metal-insulator type. At a critical pressure PC ~ 60 GPa the Fe ions at the octahedral sites undergo a high-spin to low-spin state crossover with a decrease in the unit-cell volume of ~ 4%, while the Fe ions at the prismatic sites remain in the high-spin state up to 130 GPa. This site-dependent magnetic collapse is experimentally observed in the transformation of M\"ossbauer spectra measured at room temperature and high pressures., Comment: 25 pages, 11 figurs, 5 tables
- Published
- 2023