Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102197
Title: First-principles study of the magnetic ground state and magnetization process of the kagome francisites Cu3 Bi(SeO3)2 O2X(X= Cl, Br)
Authors: Nikolaev, S. A.
Mazurenko, V. V.
Tsirlin, A. A.
Mazurenko, V. G.
Issue Date: 2016
Publisher: American Physical Society
Citation: First-principles study of the magnetic ground state and magnetization process of the kagome francisites Cu3 Bi(SeO3)2 O2X(X= Cl, Br) / S. A. Nikolaev, V. V. Mazurenko, A. A. Tsirlin, et al. — DOI 10.1103/PhysRevB.94.144412 // Physical Review B. — 2016. — Vol. 94. — Iss. 14. — 144412.
Abstract: We explore the magnetic behavior of the kagome francisites Cu3Bi(SeO3)2O2X(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. © 2016 American Physical Society.
URI: http://hdl.handle.net/10995/102197
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84992046720
PURE ID: 1233075
ISSN: 24699950
DOI: 10.1103/PhysRevB.94.144412
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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