DFT Investigations of Density of States of XN (X=Al, Ga, B, In) Compounds

Abstract

In the present work, we investigate the electronic and optical properties of XN (X=Al, Ga, B, In) compounds with the recently developed modified Becke-Johnson potential plus generalized gradient approximation (mBJ+GGA) within density functional theory. The current comparative calculations show that the band gaps have been improved significantly by the mBJ+GGA compared to the generalized gradient approximation (GGA) and local-density approximation (LDA) and are in good agreement to the experimental values.