Consistent structural properties for AlN, GaN, and InN

Journal Article · Tue Mar 14 23:00:00 EST 1995 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.51.7866· OSTI ID:6567340

Wright, A F; Nelson, J S ^[1]

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1. Sandia National Laboratories, Albuquerque, New Mexico 87185-0350 (United States)

The plane-wave pseudopotential method is used to calculate structural properties for wurtzite and zinc-blende AlN and InN using large plane-wave basis sets and treating the indium 4[ital d] electrons as valence. These calculations, together with corresponding ones for GaN [A. F. Wright and J. S. Nelson, Phys. Rev. B 50, 2159 (1994)], yield a consistent set of well-converged structural properties for AlN, GaN, and InN. In particular, the measured lattice mismatch among these compounds---essential for an accurate description of alloy properties---is well reproduced.

• DOE Contract Number: AC04-94AL85000
• OSTI ID: 6567340
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 51:12; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ALUMINIUM COMPOUNDS
ALUMINIUM NITRIDES
BAND THEORY
BRILLOUIN ZONES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
GALLIUM COMPOUNDS
GALLIUM NITRIDES
INDIUM COMPOUNDS
INDIUM NITRIDES
LATTICE PARAMETERS
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
ZONES