Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102415
Title: First-principles investigation of exchange interactions in quasi-one-dimensional antiferromagnet CaV2O4
Authors: Pchelkina, Z. V.
Solovyev, I. V.
Issue Date: 2015
Publisher: Institute of Physics Publishing
Citation: Pchelkina Z. V. First-principles investigation of exchange interactions in quasi-one-dimensional antiferromagnet CaV2O4 / Z. V. Pchelkina, I. V. Solovyev. — DOI 10.1088/0953-8984/27/2/026001 // Journal of Physics Condensed Matter. — 2015. — Vol. 27. — Iss. 2. — 026001.
Abstract: The effects of orbital degrees of freedom on the exchange interactions in a quasi-one-dimensional spin-1 antiferromagnet CaV2O4 are systematically studied. For this purpose a realistic low-energy electron model with the parameters derived from the first-principles calculations is constructed in the Wannier basis for the t2g bands. The exchange interactions are calculated using both the theory of infinitesimal spin rotations near the mean-field ground state and the superexchange model, which provide a consistent description. The obtained behaviour of exchange interactions differs substantially from the previously proposed phenomenological picture based on magnetic measurements and structural considerations, namely: (i) despite the quasi-one-dimensional character of the crystal structure, consisting of the zigzag chains of the edge-sharing VO6 octahedra, the electronic structure is essentially three-dimensional, that leads to finite interactions between the chains; (ii) the exchange interactions along the legs of the chains appear to dominate; and (iii) there is a substantial difference in exchange interactions in two crystallographically inequivalent chains. The combination of these three factors successfully reproduces the behaviour of experimental magnetic susceptibility. © 2015 IOP Publishing Ltd.
Keywords: CAV2O4
ELECTRONIC STRUCTURE
EXCHANGE INTERACTION
LOW-DIMENSIONAL MAGNETISM
LOW-ENERGY MODEL
MAGNETIC FRUSTRATION
ANTIFERROMAGNETIC MATERIALS
CALCULATIONS
CHAINS
CRYSTAL STRUCTURE
DEGREES OF FREEDOM (MECHANICS)
ELECTRONIC STRUCTURE
ELECTRONS
GROUND STATE
MAGNETIC SUSCEPTIBILITY
MAGNETISM
CAV2O4
ENERGY MODEL
FIRST-PRINCIPLES CALCULATION
FIRST-PRINCIPLES INVESTIGATIONS
LOW-DIMENSIONAL MAGNETISM
MAGNETIC FRUSTRATIONS
ORBITAL DEGREES OF FREEDOM
QUASI-ONE DIMENSIONAL
EXCHANGE INTERACTIONS
URI: http://hdl.handle.net/10995/102415
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84919740902
PURE ID: 386164
632d6148-57e6-4e57-99b9-55b8351a1b51
ISSN: 9538984
DOI: 10.1088/0953-8984/27/2/026001
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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