Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A comparative study for structural and electronic properties of
  single-crystal ScN   A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA,
EV$_{ex}$-PW$_{co}$-GGA, and EV$_{ex}$-GGA-LDA$_{co}$ schemes is introduced for
the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases.
According to all approximations used in this work, the RS phase is the stable
ground state structure and makes a transition to CsCl phase at high transition
pressure. While PBE-GGA and EV$_{ex}$-PW$_{co}$-GGA's have provided better
structural features such as equilibrium lattice constant and bulk modulus, only
EV$_{ex}$-PW$_{co}$-GGA and EV$_{ex}$-GGA-LDA$_{co}$'s have given the non zero,
positive indirect energy gap for RS-ScN, comparable with the experimental ones.
The indirect band gap of ScN in RS phase is enlarged to the corresponding
measured value by EV$_{ex}$-PW$_{co}$-GGA+U$^{SIC}$ calculations in which the
Coulomb self and exchange-correlation interactions of the localized d-orbitals
of Sc have been corrected by the potential parameter of U. The
EV$_{ex}$-PW$_{co}$-GGA calculations have also provided good results for the
structural and electronic features of ScN in ZB, WZ, and CsCl phases comparable
with the theoretical data available in the literature. EV$_{ex}$-PW$_{co}$-GGA
and EV$_{ex}$-PW$_{co}$-GGA+U$^{SIC}$ schemes are considered to be the best
ones among the others when the structural and electronic features of ScN are
aimed to be calculated by the same exchange-correlation energy approximations.

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The categories of this paper are: ao-sci
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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: nucl-th
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The categories of this paper are: quant-ph
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The categories of this paper are: supr-con
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The categories of this paper are: funct-an
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The categories of this paper are: hep-ex
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The categories of this paper are: patt-sol
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The categories of this paper are: math-ph
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The categories of this paper are: solv-int
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The categories of this paper are: comp-gas
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The categories of this paper are: adap-org
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The categories of this paper are: alg-geom
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The categories of this paper are: acc-phys
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The categories of this paper are: q-bio