Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Oxygen Vacancy in ZnO-$w$ Phase: Pseudohybrid Hubbard Density Functional
  Study   The study of zinc oxide, within the homogeneous electron gas approximation,
results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a
problem shown for most transition metal chalcogenides. This problem can be
partially overcome by using LDA+$U$ (or, GGA+$U$) methodology. However, in
contrast to the zinc $3d$ orbital, Hubbard type correction is typically
excluded for the oxygen $2p$ orbital. In this work, we provide results of
electronic structure calculations of an oxygen vacancy in ZnO supercell from ab
initio perspective, with two Hubbard type corrections, $U_{\mathrm{Zn}-3d}$ and
$U_{\mathrm{O}-2p}$. The results of our numerical simulations clearly reveal
that the account of $U_{\mathrm{O}-2p}$ has a significant impact on the
properties of bulk ZnO, in particular the relaxed lattice constants, effective
mass of charge carriers as well as the bandgap. For a set of validated values
of $U_{\mathrm{Zn}-3d}$ and $U_{\mathrm{O}-2p}$ we demonstrate the appearance
of a localized state associated with the oxygen vacancy positioned in the
bandgap of the ZnO supercell. Our numerical findings suggest that the defect
state is characterized by the highest overlap with the conduction band states
as obtained in the calculations with no Hubbard-type correction included. We
argue that the electronic density of the defect state is primarily determined
by Zn atoms closest to the vacancy.

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The categories of this paper are: adap-org
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The categories of this paper are: quant-ph
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The categories of this paper are: nlin
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The categories of this paper are: hep-th
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The categories of this paper are: math-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: solv-int
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-fin
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The categories of this paper are: physics
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The categories of this paper are: alg-geom
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The categories of this paper are: eess
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The categories of this paper are: q-alg
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The categories of this paper are: bayes-an
0
The categories of this paper are: hep-ph
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The categories of this paper are: dg-ga