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|Title:||First-principles investigation of exchange interactions in quasi-one-dimensional antiferromagnet CaV2O4|
|Authors:||Pchelkina, Z. V.|
Solovyev, I. V.
|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.|
DEGREES OF FREEDOM (MECHANICS)
ORBITAL DEGREES OF FREEDOM
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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