Hybridization and spin-orbit coupling effects in the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 / Badrtdinov D. I.,Volkova O. S.,Tsirlin A. A.,Solovyev I. V.,Vasiliev A. N.,Mazurenko V. V. // PHYSICAL REVIEW B. - 2016. - V. 94, l. 5.

ISSN/EISSN:

2469-9950 / 2469-9969

Type:

Article

Abstract:

We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 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)]. The resulting tensors of the symmetric anisotropy favor collinear magnetic order along the structural chains with the leading ferromagnetic coupling J(1) similar or equal to -9.88 meV. The interchain interactions J(8) similar or equal to 0.21 and J(5) similar or equal to 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.

Author keywords:

WANNIER FUNCTIONS; BAND THEORY; APPROXIMATION; SYSTEMS

DOI:

10.1103/PhysRevB.94.054435

Web of Science ID:

ISI:000383029200003

Соавторы в МНС:

Другие поля

Поле	Значение
Month	AUG 31
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	054435
EISSN	2469-9969
Keywords-Plus	WANNIER FUNCTIONS; BAND THEORY; APPROXIMATION; SYSTEMS
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Badrtdinov, Danis/E-5990-2017 Tsirlin, Alexander/D-6648-2013 Volkova, Olga/A-4072-2008 Vasiliev, Alexander/A-7562-2008 Mazurenko, Vladimir/P-9241-2017 Solovyev, Igor/B-1320-2010
ORCID-Numbers	Tsirlin, Alexander/0000-0001-6916-8256 Volkova, Olga/0000-0001-7853-4801 Vasiliev, Alexander/0000-0003-3558-6761 Solovyev, Igor/0000-0002-2010-9877
Funding-Acknowledgement	Russian Science Foundation {[}14-12-00306]; Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of the Alexander von Humboldt Foundation; RFBR Grant {[}14-02-00111]; Ministry of Education and Science of the Russian Federation of Increase Competitiveness Program of National University of Science and Technology MISiS {[}2-2015-075, K4-2015-020]; Act 211 Government of the Russian Federation {[}02.A03.21.0006]
Funding-Text	The work of D.I.B., V.V.M., and I.V.S. is supported by the grant program of the Russian Science Foundation, Grant No. 14-12-00306. The numerical simulations were performed on the high-performance cluster of Ural Federal University. A.A.T. was supported by the Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of the Alexander von Humboldt Foundation. O.S.V. and A.N.V. were supported by RFBR Grant No. 14-02-00111 and in part from the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of National University of Science and Technology MISiS (Grants No. 2-2015-075 and No. K4-2015-020) and by Act 211 Government of the Russian Federation, Contract No. 02.A03.21.0006.
Number-of-Cited-References	41
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	9
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	DV6FW