First-principles study of the magnetic ground state and magnetization process of the kagome francisites Cu3Bi(SeO3)(2)O2X (X=Cl, Br) / Nikolaev S. A.,Mazurenko V. V.,Tsirlin A. A.,Mazurenko V. G. // PHYSICAL REVIEW B. - 2016. - V. 94, l. 14.

ISSN/EISSN:

2469-9950 / 2469-9969

Type:

Article

Abstract:

We explore the magnetic behavior of the kagome francisites Cu3Bi(SeO3)(2)O2X (X=Cl, Br) by using first-principles electronic structure calculations. To this end, we propose an approach based on the effective Hubbard model in the Wannier functions basis constructed on the level of local-density approximation. The ground-state spin configuration is determined by a mean-field Hartree-Fock solution of the Hubbard model both in zero magnetic field and in applied magnetic fields. Additionally, parameters of an effective spin Hamiltonian are obtained by taking into account hybridization effects and spin-orbit coupling. We show that only the former approach based on the Hartree-Fock approximation allows for a complete description of the anisotropic magnetization process. While our calculations confirm that the canted zero-field ground state arises from a competition between ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor couplings in the kagome planes, weaker anisotropic terms are crucial for fixing spin directions and for the strong anisotropy of the magnetization. We show that the Hartree-Fock solution of an electronic Hamiltonian is a viable alternative to the analysis of effective spin Hamiltonians when magnetic ground states and their evolution in external field are concerned.

Author keywords:

ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURES; CL; PHASE

DOI:

10.1103/PhysRevB.94.144412

Web of Science ID:

ISI:000385622500005

Соавторы в МНС:

Другие поля

Поле	Значение
Month	OCT 12
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	144412
EISSN	2469-9969
Keywords-Plus	ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURES; CL; PHASE
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	saishi@inbox.ru altsirlin@gmail.com
ResearcherID-Numbers	Mazurenko, Vladimir/P-9241-2017 Tsirlin, Alexander/D-6648-2013
ORCID-Numbers	Tsirlin, Alexander/0000-0001-6916-8256
Funding-Acknowledgement	Russian Science Foundation {[}14-12-00306]
Funding-Text	We are grateful to Ioannis Rousochatzakis for his fruitful comments about the manuscript. The work was supported by the grant program of the Russian Science Foundation 14-12-00306.
Number-of-Cited-References	33
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	6
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	DZ1TF