Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic and magnetic properties of the Jahn-Teller active fluoride
  $\mathrm{NaCrF_{3}}$ from first-principles calculations   In perovskite-type compounds, the interplay of cooperative Jahn-Teller
effect, electronic correlations and orbital degree of freedom leads to
intriguing properties. $\mathrm{NaCrF_{3}}$ is a newly synthesized Jahn-Teller
active fluoroperovskite where the $\mathrm{CrF_{6}^{4-}}$ octahedrons are
considerably distorted. Based on the first-principles calculation, we analyze
its electronic structure and magnetic properties. Our numerical results show
that the $\mathrm{Cr^{2+}}$ ions adopt the high-spin
$t_{2g\uparrow}^{3}e_{g\uparrow}^{1}$ configuration with $G$-type orbital
ordering. We also estimate the magnetic exchange couplings and find that the
in-plane and interplanar nearest-neighbor interactions are ferromagnetic and
antiferromagnetic, respectively. The ground state of this material is $A$-type
antiferromagnetic, in agreement with the experiments. Reasonable Curie-Weiss
and $\mathrm{N\acute{e}el}$ temperatures compared to the experiments are given
by mean-field approximation theory. Our results give a complete explanation of
its electronic structure, magnetic and orbital order, and help to further
comprehend the behaviors of Jahn-Teller active perovskite-type fluoride.

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The categories of this paper are: acc-phys
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The categories of this paper are: atom-ph
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The categories of this paper are: stat
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The categories of this paper are: funct-an
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-alg
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The categories of this paper are: alg-geom
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The categories of this paper are: bayes-an
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The categories of this paper are: supr-con
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The categories of this paper are: hep-lat
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The categories of this paper are: cs
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The categories of this paper are: hep-ex
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The categories of this paper are: physics
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The categories of this paper are: astro-ph
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The categories of this paper are: adap-org
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The categories of this paper are: comp-gas