Electronic structure of the diamondlike systems BN1−x Mex (Me = Ti, Cr, Mn, Fe, Ni, Cu)

The local coherent potential method is used within the framework of multiple scattering theory to calculate the electron energy structure of the diamondlike systems BN_1−x Me_x (Me is a 3d transition metal) with the ZnS structure. We used the cluster version of the muffin tin approximation to calculate the crystal potential. The framework of a single approximation is used to compare the electronic energy structure of ternary and binary boron-nitride systems. The width of the hybridized band 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-Me interaction. Fiz. Tverd. Tela (St. Petersburg) 39, 1338–1341 (August 1997)