Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic and structural properties of GaN by the full-potential LMTO
  method : the role of the $d$ electrons   The structural and electronic properties of cubic GaN are studied within the
local density approximation by the full-potential linear muffin-tin orbitals
method. The Ga $3d$ electrons are treated as band states, and no shape
approximation is made to the potential and charge density. The influence of $d$
electrons on the band structure, charge density, and bonding properties is
analyzed. It is found that due to the energy resonance of the Ga 3$d$ states
with nitrogen 2$s$ states, the cation $d$ bands are not inert, and features
unusual for a III-V compound are found in the lower part of the valence band
and in the valence charge density and density of states. To clarify the
influence of the Ga $d$ states on the cohesive properties, additional full and
frozen--overlapped-core calculations were performed for GaN, cubic ZnS, GaAs,
and Si. The results show, in addition to the known importance of non-linear
core-valence exchange-correlation corrections, that an explicit description of
closed-shell repulsion effects is necessary to obtain accurate results for GaN
and similar systems. In summary, GaN appears to be somewhat exceptional among
the III-V compounds and reminiscent of II-VI materials, in that its band
structure and cohesive properties are sensitive to a proper treatment of the
cation $d$ bands, as a result of the presence of the latter in the valence band
range.

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The categories of this paper are: stat
34
The categories of this paper are: chem-ph
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The categories of this paper are: math-ph
26
The categories of this paper are: bayes-an
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The categories of this paper are: q-bio
33
The categories of this paper are: plasm-ph
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The categories of this paper are: chao-dyn
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The categories of this paper are: patt-sol
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The categories of this paper are: hep-ex
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The categories of this paper are: eess
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The categories of this paper are: hep-lat
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The categories of this paper are: gr-qc
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The categories of this paper are: astro-ph
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The categories of this paper are: hep-th
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The categories of this paper are: comp-gas
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The categories of this paper are: adap-org