First-principles calculations for zinc-blende AlInN alloys

Journal Article · Mon Jun 19 00:00:00 EDT 1995 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.113389· OSTI ID:64856

Wright, A F; Nelson, J S ^[1]

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1. Sandia National Laboratories, Albuquerque, New Mexico 87185-1415 (United States)

First-principles calculations have been performed for ordered and disordered zinc-blende Al{sub 0.5}In{sub 0.5}N alloys including full relaxation of bond lengths and bond angles. The disordered alloy is predicted to have a mixing enthalpy of +39 meV/atom and a bowing parameter of +2.53 eV at the {Gamma}-point transition. The similarity of the bulk zinc-blende and wurtzite {Gamma}-point transitions also allows an estimate to be made of the energy gap versus composition for wurtzite alloys. In particular, the wurtzite AlInN alloy lattice matched to GaN is predicted to have an energy gap of 5.0 eV. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

• Research Organization: Sandia National Laboratory
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 64856
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 25 Vol. 66; ISSN 0003-6951; ISSN APPLAB
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ALUMINIUM NITRIDES
CHEMICAL COMPOSITION
ELECTRONIC STRUCTURE
ENERGY GAP
FORMATION HEAT
INDIUM NITRIDES
MIXING HEAT
TERNARY ALLOY SYSTEMS