Predictions of electronic, structural, and elastic properties of cubic InN
Abstract
We present theoretical predictions of electronic, structural, and elastic properties of cubic indium nitride in the zine-blende structure (c-InN). Our ab initio, self-consistent calculations employed a local density approximation potential and the Bagayoko, Zhao, and Williams implementation of the linear combination of atomic orbitals. The theoretical equilibrium lattice constant is 5.017Å, the band gap is 0.65eV, and the bulk modulus is 145GPa. The band gap is 0.74eV at an experimental lattice constant of 4.98Å.
- Publication:
-
Journal of Applied Physics
- Pub Date:
- October 2004
- DOI:
- 10.1063/1.1790064
- Bibcode:
- 2004JAP....96.4297B
- Keywords:
-
- 71.20.Nr;
- 61.66.Fn;
- 71.15.Mb;
- 81.40.Jj;
- 71.15.Nc;
- 62.20.Dc;
- Semiconductor compounds;
- Inorganic compounds;
- Density functional theory local density approximation gradient and other corrections;
- Elasticity and anelasticity stress-strain relations;
- Total energy and cohesive energy calculations;
- Elasticity elastic constants