|Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT|
|Liu, Peitao; Khmelevskyi, Sergii; Kim, Bongjae; Marsman, Martijn; Li, Dianzhong; Chen, Xing-Qiu; Sarma, D. D.; Kresse, Georg; Franchini, Cesare; firstname.lastname@example.org
|Source Publication||PHYSICAL REVIEW B
|Abstract||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.|
; khmelevskyi, sergii
; kim, bongjae
; marsman, martijn
; kresse, georg
; franchini, cesare] univ vienna, fac phys, computat mat phys, a-1090 vienna, austria
; [liu, peitao
; li, dianzhong
; chen, xing-qiu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china
; [khmelevskyi, sergii] budapest univ technol & econ, dept theoret phys, h-1111 budapest, hungary
; [sarma, d. d.] indian inst sci, solid state & struct chem unit, bangalore 560012, karnataka, india
|Funding Organization||China Scholarship Council (CSC)-Austrian Science Fund (FWF); FWF; Indian Department of Science and Technology (DST) [I1490-N19]; FWF SFB ViCoM [F41]
Liu, Peitao,Khmelevskyi, Sergii,Kim, Bongjae,et al. Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT[J]. PHYSICAL REVIEW B,2015,92(5):-.
Liu, Peitao.,Khmelevskyi, Sergii.,Kim, Bongjae.,Marsman, Martijn.,Li, Dianzhong.,...&email@example.com.(2015).Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT.PHYSICAL REVIEW B,92(5),-.
Liu, Peitao,et al."Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT".PHYSICAL REVIEW B 92.5(2015):-.
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