Liu, Peitao and Khmelevskyi, Sergii and Kim, Bongjae and Marsman, Martijn and Li, Dianzhong and Chen, Xing-Qiu and Sarma, DD and Kresse, Georg and Franchini, Cesare (2015) Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT. In: PHYSICAL REVIEW B, 92 (5).
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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.
| Item Type: | Journal Article |
|---|---|
| Publication: | PHYSICAL REVIEW B |
| Publisher: | AMER PHYSICAL SOC |
| Additional Information: | Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 11 Sep 2015 04:36 |
| Last Modified: | 11 Sep 2015 04:36 |
| URI: | http://eprints.iisc.ac.in/id/eprint/52318 |
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