Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Structures and finite-temperature abundances of defects in
  In$_2$O$_3$-II from first-principles calculations   We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio
random structure searching (AIRSS). Our first-principles
density-functional-theory calculations predict the thermodynamic stability of
several novel defect structures. We combine the static lattice energy and
harmonic vibrational energy with the often-neglected configurational entropy to
construct the free energy, which is minimised to predict defect abundances at
finite temperatures. We predict that some of our new defect structures - in
particular our {In,2V$_\mathrm{O}$} and {2In,3V$_\mathrm{O}$} defects - can
exist in significant abundances at finite temperatures, and their densities of
electronic states indicate that they could play an important role in the
unexpectedly high density of n-type charge carriers observed in In$_2$O$_3$.

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The categories of this paper are: stat
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The categories of this paper are: cmp-lg
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The categories of this paper are: gr-qc
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The categories of this paper are: quant-ph
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The categories of this paper are: econ
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The categories of this paper are: eess
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The categories of this paper are: patt-sol
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The categories of this paper are: adap-org
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The categories of this paper are: hep-ex
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The categories of this paper are: q-bio
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The categories of this paper are: nlin
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The categories of this paper are: dg-ga
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The categories of this paper are: hep-lat
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The categories of this paper are: bayes-an
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The categories of this paper are: ao-sci
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The categories of this paper are: plasm-ph