Structural and electronic properties of group-III nitrides

Journal Article · Thu May 01 04:00:00 EDT 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.55.12836· OSTI ID:503697

Vogel, D; Krueger, P; Pollmann, J ^[1]

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1. Institut fuer Theoretische Physik II-Festkoerperphysik, Universitaet Muenster, D-48149 Muenster (Germany)

We present first-principles calculations of structural and electronic properties of group-III nitrides in wurtzite and zinc-blende structure. For a most accurate treatment of these wide-band-gap semiconductors within local density approximation we employ our self-interaction- and relaxation-corrected pseudopotentials together with Gaussian-orbital basis sets. The results for BN, AlN, GaN, and InN are in good agreement with a host of experimental data yielding a consistent theoretical description of this class of technologically important semiconductor compounds. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 503697
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 19 Vol. 55; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM NITRIDES
BAND THEORY
BORON NITRIDES
CRYSTAL STRUCTURE
EFFECTIVE MASS
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
GALLIUM NITRIDES
INDIUM NITRIDES