Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT

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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
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	92 期号:5 页码:-
摘要	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.
部门归属	[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
资助者	China Scholarship Council (CSC)-Austrian Science Fund (FWF); FWF; Indian Department of Science and Technology (DST) [I1490-N19]; FWF SFB ViCoM [F41]
收录类别	sci
语种	英语
WOS记录号	WOS:000359858300001
引用统计	被引频次：77[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74631
专题	中国科学院金属研究所
通讯作者	cesare.franchini@univie.ac.at
推荐引用方式 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):-.