ANION SHUT INFLUENCE ON BAND STRUCTURE OF CRYSTALS WITH CHALCOPYRITE LATTICE

Rhumb.- Dans cet article, nous calculons la structure de bandes d'energie de ZnSiAs2, ZnSnAs2, AgGaSz, AgGaSe2, AgGaTe2 par la methode du pseudo-potentiel avec et sans tenir compte du deplacement anionique. On montre que ce dernier apporte des changements considerables la structure de bande. Les constantes de deformation optiques ont et6 calculees dans I'approximation des ions rigides pour le sommet de la bande de valence et le bas de la bande de conduction pour les m&mes cristaux. Abstract.- In this paper we calculate the energy band structure of ZnSiAs2, ZnSnAsz, AgGaSz, AgGaSez, AgGaTe2 with and no account of anion displacements by the pseudopotential method. It is shown that account of the anion displacements leads to considerable changes in the energy band structure. In the approximation of rigid ions the constants of optical strain were calculated for the valency band top and for the bottom of conductivity band of crystals under consideration. Results of a wide investigation of the band structure of ternary A " B ' ~ c ~ and A'B~~'c; ' semiconductors with chalcopyrite lattice were given in studies [ l, 2