Density-functional theory band gap of wurtzite InN

We report the calculated band gap of wurtzite indium nitride. Our ab initio computations employed a local-density approximation (LDA) potential and the linear combination of Gaussian orbital formalism. The implementation of the ab initio Bagayoko, Zhao, and Williams method [Phys. Rev. B 60, 1563 (1999)] led to a LDA band gap of 0.88 eV, in excellent agreement with recent experiments. We also present calculated density of states (DOS) and the electron effective mass at the bottom of the conduction band. Our DOS curves indicate that an experiment could find values of the band gap up to 2 eV, depending on the sensitivity of the apparatus, the interpretation of resulting data, and associated uncertainties. (c) 2005 American Institute of Physics.