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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; cesare.franchini@univie.ac.at
2015
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume92Issue:5Pages:-
AbstractWe 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.
description.department[liu, peitao ; 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 OrganizationChina Scholarship Council (CSC)-Austrian Science Fund (FWF); FWF; Indian Department of Science and Technology (DST) [I1490-N19]; FWF SFB ViCoM [F41]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74631
Collection中国科学院金属研究所
Corresponding Authorcesare.franchini@univie.ac.at
Recommended Citation
GB/T 7714
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):-.
APA Liu, Peitao.,Khmelevskyi, Sergii.,Kim, Bongjae.,Marsman, Martijn.,Li, Dianzhong.,...&cesare.franchini@univie.ac.at.(2015).Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT.PHYSICAL REVIEW B,92(5),-.
MLA 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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