Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First principles investigation of exchange interactions in
  quasi-one-dimensional antiferromagnet CaV2O4   The effect of orbital degrees of freedom on the exchange interactions in the
spin-1 quasi-one-dimensional antiferromagnet CaV2O4 is systematically studied.
For this purpose a realistic low-energy model with the parameters derived from
the first-principles calculations is constructed. 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 substantially
differs from the previously proposed phenomenological picture based on the
magnetic measurements and structural considerations, namely: (i) Despite
quasi-one-dimensional character of the crystal structure, consisting of the
zigzag chains of 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 of exchange interactions
in two crystallographically inequivalent chains. The combination of these three
factors successfully reproduces the behaviour of experimental magnetic
susceptibility.

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The categories of this paper are: alg-geom
15
The categories of this paper are: nucl-ex
2
The categories of this paper are: math
7
The categories of this paper are: hep-th
18
The categories of this paper are: econ
37
The categories of this paper are: supr-con
0
The categories of this paper are: hep-ph
20
The categories of this paper are: acc-phys
6
The categories of this paper are: astro-ph
9
The categories of this paper are: nlin
1
The categories of this paper are: cs
3
The categories of this paper are: physics
35
The categories of this paper are: mtrl-th
17
The categories of this paper are: q-fin
21
The categories of this paper are: adap-org
34
The categories of this paper are: chem-ph