Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electron-phonon interaction contribution to the total energy of group IV
  semiconductor polytypes   In density functional theory (DFT) based total energy studies, the van der
Waals (vdW) dispersion and zero-point vibrational energy (ZPVE) correction
terms are included to obtain energy differences between polymorphs. We
introduce a new correction term, due to electron-phonon interactions (EPI). We
calculate EPI corrections to the total energy for cubic and hexagonal polytypes
of Carbon, Silicon and Silicon Carbide. The EPI corrections alter the energy
differences between polytypes in C, Si, and SiC; especially in C and SiC where
the EPI strength is significant. The EPI correction term is more sensitive to
crystal structure than the vdW and ZPVE terms in SiC polytypes making it more
important in determining energy differences. Including EPI corrections
establishes that, in ab initio studies, the cubic SiC-3C is metastable and
hexagonal SiC-4H is the stable polytype. For these studies, we extend Allen's
formalism and this enables, for the first time, inclusion of EPI corrections as
separate terms in the free energy expression. This opens the way to study their
role on all thermodynamic properties through the Quasi-Harmonic Approximation.

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The categories of this paper are: funct-an
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The categories of this paper are: ao-sci
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The categories of this paper are: hep-ex
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The categories of this paper are: chao-dyn
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The categories of this paper are: cmp-lg
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The categories of this paper are: math
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The categories of this paper are: physics
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The categories of this paper are: hep-lat
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The categories of this paper are: dg-ga
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The categories of this paper are: astro-ph
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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: mtrl-th
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The categories of this paper are: patt-sol
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The categories of this paper are: nlin
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The categories of this paper are: cs