Die u:cris Detailansicht:
Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT
- Autor(en)
- Peitao Liu, Sergii Khmelevskyi, Bongjae Kim, Martijn Marsman, Dianzhong Li, Xing-Qiu Chen, D. D. Sarma, Georg Kresse, Cesare Franchini
- Abstrakt
We study the canted magnetic state in Sr2IrO4 using fully relativistic density functional theory (DFT) including an on-site Hubbard U correction. A complete magnetic phase diagram with respect to the tetragonal distortion and the rotation of IrO6 octahedra is constructed, revealing the presence of two types of canted to collinear magnetic transitions: a spin-flop transition with increasing tetragonal distortion and a complete quenching of the basal weak ferromagnetic moment below a critical octahedral rotation. Moreover, we put forward a scheme to study the anisotropic magnetic couplings by mapping magnetically constrained noncollinear DFT onto a general spin Hamiltonian. This procedure allows for the simultaneous account and direct control of the lattice, spin, and orbital interactions within a fully ab initio scheme. We compute the isotropic, single site anisotropy and Dzyaloshinskii-Moriya (DM) coupling parameters, and clarify that the origin of the canted magnetic state in Sr2IrO4 arises from the structural distortions and the competition between isotropic exchange and DM interactions.
- Organisation(en)
- Computergestützte Materialphysik
- Externe Organisation(en)
- Chinese Academy of Sciences (CAS), Indian Institute of Science, Budapest University of Technology and Economics
- Journal
- Physical Review B
- Band
- 92
- Anzahl der Seiten
- 6
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.92.054428
- Publikationsdatum
- 08-2015
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik
- ASJC Scopus Sachgebiete
- Electronic, Optical and Magnetic Materials, Condensed Matter Physics
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/9b1ad3ae-b5de-49d0-835b-58cb80d8199a