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 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. [S0163-1829(99)02208-0].