Ab initio studies of the band parameters of III–V and II–VI zinc-blende semiconductors

Electronic band-structure calculations are performed for zinc-blende III–V (AlP, AlAs, AlSb, GaP, GaAs, GaP, InP, InAs, and InSb) and II–VI (ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe) semiconductors using an ab initio pseudopotential method within a local-density approximation (LDA). Lattice parameters, band gaps, Luttinger parameters, momentum matrix elements and effective masses are studied in detail. It is shown that LDA calculations cannot systematically give accurate band parameters. It is found that LDA band parameters calculated using experimentally determined lattice constants are more accurate than those using LDA lattice constants. We found that inclusion of the d electrons of Group-II atoms in the core gives more accurate band parameters.