Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102215
Title: Hybridization and spin-orbit coupling effects in the quasi-one-dimensional spin- 12 magnet Ba3Cu3Sc4O12
Authors: Badrtdinov, D. I.
Volkova, O. S.
Tsirlin, A. A.
Solovyev, I. V.
Vasiliev, A. N.
Mazurenko, V. V.
Issue Date: 2016
Publisher: American Physical Society
Citation: Hybridization and spin-orbit coupling effects in the quasi-one-dimensional spin- 12 magnet Ba3Cu3Sc4O12 / D. I. Badrtdinov, O. S. Volkova, A. A. Tsirlin, et al. — DOI 10.1103/PhysRevB.94.054435 // Physical Review B. — 2016. — Vol. 94. — Iss. 5. — 054435.
Abstract: We study electronic and magnetic properties of the quasi-one-dimensional spin-12 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes. An effective low-energy model taking into account spin-orbit coupling was constructed by means of first-principles calculations. On this basis, a complete microscopic magnetic model of Ba3Cu3Sc4O12, including symmetric and antisymmetric anisotropic exchange interactions, is derived. The anisotropic exchanges are obtained from a distinct first-principles numerical scheme combining, on one hand, the local density approximation taking into account spin-orbit coupling, and, on the other hand, a projection procedure along with the microscopic theory by Moriya [Phys. Rev. 120, 91 (1960)PHRVAO0031-899X10.1103/PhysRev.120.91]. The resulting tensors of the symmetric anisotropy favor collinear magnetic order along the structural chains with the leading ferromagnetic coupling J1≃-9.88 meV. The interchain interactions J8≃0.21 and J5≃0.093 meV are antiferromagnetic. Quantum Monte Carlo simulations demonstrate that the proposed model reproduces the experimental Neel temperature, magnetization, and magnetic susceptibility data. The modeling of neutron-diffraction data reveals an important role of the covalent Cu-O bonding in Ba3Cu3Sc4O12. © 2016 American Physical Society.
Keywords: BARIUM COMPOUNDS
CALCULATIONS
INTELLIGENT SYSTEMS
LOCAL DENSITY APPROXIMATION
MAGNETIC ANISOTROPY
MAGNETIC SUSCEPTIBILITY
MAGNETISM
MAGNETS
MONTE CARLO METHODS
NEUTRON DIFFRACTION
ANISOTROPIC EXCHANGE INTERACTION
ELECTRONIC AND MAGNETIC PROPERTIES
FERROMAGNETIC COUPLING
FIRST-PRINCIPLES CALCULATION
INTERCHAIN INTERACTIONS
NEUTRON DIFFRACTION DATA
QUANTUM MONTE CARLO SIMULATIONS
SPIN-ORBIT COUPLING EFFECTS
COPPER COMPOUNDS
URI: http://hdl.handle.net/10995/102215
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84985931245
PURE ID: 1092633
211d1f80-f05e-431d-ae7d-7670ab94be78
ISSN: 24699950
DOI: 10.1103/PhysRevB.94.054435
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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