Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Accurate Ground State Electronic and Related Properties of Hexagonal
  Boron Nitride (h-BN)   We present an ab initio, self consistent density functional theory (DFT)
description of ground state electronic and related properties of hexagonal
boron nitride (hex-BN). We used a local density approximation (LDA) potential
and the linear combination of atomic orbitals (LCAO) formalism. We rigorously
implemented the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma
and Franklin (BZW-EF). The method ensures a generalized minimization of the
energy that is far beyond what can be obtained with self-consistency iterations
using a single basis set. The method leads to the ground state of the material,
in a verifiable manner, without employing over-complete basis sets.
Consequently, our results possess the full, physical content of DFT, as per the
second DFT theorem. We report the ground state band structure, band gap, total
and partial densities of states, and electron and hole effective masses. Our
calculated, indirect band gap of 4.37 eV,obtained with room temperature
experimental lattice constant, is in agreement with the measured value of 4.3
eV. The valence band maximum is slightly to the left of the K point, while the
conduction band minimum is at the M point. Our calculated total width of the
valence and total and partial densities of states are in agreement with
corresponding, experimental findings.

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The categories of this paper are: atom-ph
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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: dg-ga
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The categories of this paper are: stat
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The categories of this paper are: q-fin
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The categories of this paper are: eess
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The categories of this paper are: solv-int
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The categories of this paper are: hep-th
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The categories of this paper are: quant-ph
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-alg
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The categories of this paper are: econ
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The categories of this paper are: nlin
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The categories of this paper are: astro-ph
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The categories of this paper are: adap-org