Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electron doping and correlation effects on crystal, electronic and
  magnetic structures of A$_2$NRuO$_6$ (A2 = Ba$_2$, BaLa; N = V, Cr, Fe)   Density functional methods have been used to study the crystal, electronic
and magnetic structures of new ordered double perovskites A2NRuO6 (A2 = Ba2,
BaLa; N = V, Cr, Fe). In the doped compounds, the A-site was replaced by 1:1 of
Ba and La cations, BaLaNRuO6. All compounds of A2NRuO6 crystallize in cubic
symmetry with space group Fm-3m and tilt system a0a0a0. The electronic and
magnetic calculations were performed by the full-potential linear muffin-tin
orbital method using both the generalized gradient approximation and GGA plus
on-site electron correlation effect GGA+U. In GGA, Ba2NRuO6 shows
half-metallic, semiconducting and metallic behavior for N = V, Cr, Fe,
respectively, completely change to half-metallic when A2 = BaLa. While, GGA+U
method yields clearly half-metallic in all compounds, except for Ba2FeRuO6,
shows an insulating behavior. Also, the results of magnetic structures
calculations reveal that the A2NRuO6 compounds have ferrimagnetic nature if N =
V and Cr, switch to ferromagnetic when N = Fe. The V3+, Cr3+, Fe3+ and Ru5+
ions are in high spin magnetic moments states due to the antiferromagnetic
coupling.

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The categories of this paper are: bayes-an
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The categories of this paper are: funct-an
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The categories of this paper are: mtrl-th
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The categories of this paper are: solv-int
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The categories of this paper are: plasm-ph
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The categories of this paper are: patt-sol
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The categories of this paper are: q-bio
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The categories of this paper are: astro-ph
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The categories of this paper are: eess
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The categories of this paper are: adap-org
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The categories of this paper are: hep-th
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The categories of this paper are: ao-sci
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The categories of this paper are: nucl-th
0
The categories of this paper are: hep-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: q-alg