Role of anisotropic Coulomb interactions in the superexchange coupling of mixed-valent Mn3O4
- Authors
- Yoon, Sangmoon; Lee, Sangmin; Pang, Subeen; Kim, Miyoung; Kwon, Young-Kyun
- Issue Date
- Jul-2021
- Publisher
- AMER PHYSICAL SOC
- Citation
- PHYSICAL REVIEW B, v.104, no.3
- Journal Title
- PHYSICAL REVIEW B
- Volume
- 104
- Number
- 3
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/83602
- DOI
- 10.1103/PhysRevB.104.035158
- ISSN
- 2469-9950
- Abstract
- We report the importance of anisotropic Coulomb interactions in DFT+ U calculations of the electronic and magnetic properties of Mn3O4. The effects of anisotropic interactions in Mn2+ and Mn3+ are examined separately by defining two different sets of Hubbard parameters: U2+ and J(2+) for Mn2+ and U3+ and J(3+) for Mn3+. The anisotropic interaction in Mn3+ has significant effects on the physical properties of Mn3O4 including local magnetic moments, canted angle, spontaneous magnetic moment, and superexchange coupling, but that in Mn2+ has no noticeable effect. Weak ferromagnetic interchain superexchange observed experimentally is predicted only if a sizable anisotropic interaction is considered in Mn3+. By analyzing the eigenoccupations of the on-site Mn density matrix, we find that the spin channel involving Mn3+ d(x)(2)-y(2) orbitals, which governs the 90 degrees correlation superexchange, is directly controlled by the anisotropic interactions. These findings indicate that the exchange correction J for the intraorbital Coulomb potential is critical for the first-principles description of Mn oxides containing Mn3+ or Mn4+.
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