First-principles calculations for AlN, GaN, and InN: Bulk and alloy properties

Technical Report · Wed Feb 01 04:00:00 EST 1995

DOI:https://doi.org/10.2172/10118531· OSTI ID:10118531

Wright, A F; Nelson, J S

First-principles density-functional calculations utilizing ab initio pseudopotentials and plane-wave expansions are used to determine lattice parameters, bulk moduli, and band structures for AlN, GaN and InN. It is found that large numbers of plane waves are necessary to resolve the nitrogen 2p wave functions and that explicit treatment of the gallium 3d and indium 4d electrons is important for an accurate description of GaN and InN. Several properties of ternary zinc-blende alloys are determined including their bond-length and bond-angle relaxation and their energy-gap bowing parameters. The similarity of the calculated zinc-blende and wurtzite direct gaps also allows estimates to be made of the energy gap versus composition for wurtzite alloys.

• Research Organization: Sandia National Labs., Albuquerque, NM (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States); Department of Defense, Washington, DC (United States)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 10118531
• Report Number(s): SAND--95-0144C; ON: DE95006822
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602
360606
665000
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
ALUMINIUM NITRIDES
BAND THEORY
ENERGY GAP
GALLIUM NITRIDES
INDIUM NITRIDES
LATTICE PARAMETERS
MATHEMATICAL MODELS
PHYSICAL PROPERTIES
PHYSICS OF CONDENSED MATTER
SEMICONDUCTOR MATERIALS
STRUCTURE AND PHASE STUDIES
WAVE FUNCTIONS