ELECTRONIC-STRUCTURE OF THE DIAMOND-LIKE SYSTEMS BN1-XMEX (ME = TI, CR, MN, FE, NI, CU)

The local coherent potential method is used within the framework of mu ltiple scattering theory to calculate the electron energy structure of the diamondlike systems BN1-xMex (Me is a 3d transition metal) with t he ZnS structure. We used the cluster version of the muffin tin approx imation to calculate the crystal potential. The framework of a single approximation is used to compare the electronic energy structure of te rnary and binary boron-nitride systems. The width of the hybridized ba nd of the ternary systems BN-Me (Me = Cr, Mn, Fe, Cu) is greater than in the binary system by more than 8 eV and is due to the resultant B-M e interaction. (C) 1997 American Institute of Physics.