Band-structure calculations for semiconductors within generalized-density-functional theory

We present band-structure calculations of several semiconductors and insulators within the framework of density-functional theory in the local-density approximation (DFT/LDA), employing the correction for excited states proposed by Fritsche and co-workers. We applied the method to examine typical elemental (C,Si,Ge), compound group-IV (SiC, SiGe, GeC) and compound III-IV semiconductors (AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InP, InAs, InSb), and examined in detail the approximations involved in the conduction-band energy correction. This quite simple method (referred to as generalized density-functional theory), while not a substitute for more rigorous theoretical approaches such as the $\mathrm{GW}$ method, gives results in reasonable agreement with experiment. Thus, it makes possible the calculation of semiconductor band gaps with the computational effort of a DFT/LDA calculation, at least for systems where more elaborate methods are not readily applicable.