"Физика и техника полупроводников"
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Ab initio studies of band parameters of AIIIBV and AIIBVI zinc-blende semiconductors
Karazhanov S.Zh.1, Lew Yan Voon L.C.1
1Department of Physics, Worcester Polytechnic Institute, Worcester, Massachusetts, USA
Поступила в редакцию: 5 ноября 2003 г.
Выставление онлайн: 21 января 2005 г.

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