Mathieu César1, Youqi Ke1, Wei Ji1,2, Hong Guo1, and Zetian Mi3
1Department of Physics, Centre for the Physics of Materials, McGill University, Montréal, Québec H3A 2T8, Canada
2Department of Physics, Renmin University of China, Beijing 100872, People's Republic of China
3Department of Electrical and Computer Engineering, McGill University, Montréal, Québec H3A 2A7, Canada
DOI:10.1063/1.3592573 Publication Date: 19 May 2011
We report first principles analysis of the band gap Eg of ternary group-III nitrideInxGa1−xN in both the wurtzite and zincblende form, within the linear muffin-tin orbital (LMTO) density functional theory method. We have implemented the semilocal modified Becke–Johnson (MBJ) exchange potential to accurately determine the band gap. The doping of In atoms into the GaN crystal is handled by the InxGa1−xN alloy model within the coherent potential approximation (CPA). The LMTO-CPA-MBJ approach allows us to predict Eg as a function of arbitrary In concentration x. Quantitative comparison to the experimental data is made.