Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Density functionals and half-metalicity in La2/3Sr1/3MnO3   The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are
studied theoretically by means of density functional calculations. The doping
is treated by introducing holes and a compensating jellium background. The
results for the local density approximation (LDA) agree with previous LDA
calculations, with an equilibrium volume 5.3% too small and with both majority
and minority spin states present at the Fermi level for the relaxed system. The
generalised gradient approximation (GGA) offers a qualitatively improved
description of the system, with a more realistic volume, and a half-metallic
behaviour for the relaxed structure, which enables studies needing theoretical
relaxation.The ideal MnO2-terminated (001) surface is then described with
explicit doping.

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The categories of this paper are: nucl-th
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The categories of this paper are: hep-ex
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The categories of this paper are: acc-phys
1
The categories of this paper are: cs
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The categories of this paper are: math-ph
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The categories of this paper are: q-fin
32
The categories of this paper are: atom-ph
2
The categories of this paper are: math
7
The categories of this paper are: hep-th
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The categories of this paper are: alg-geom
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The categories of this paper are: cmp-lg
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The categories of this paper are: solv-int
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The categories of this paper are: astro-ph
35
The categories of this paper are: mtrl-th
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The categories of this paper are: econ
34
The categories of this paper are: chem-ph