Electronic structure of binary compounds with a hexagonal WC type structure

The electronic structure and characteristics of atomic interactions in bina ry metal-nonmetal compounds with a WC-type structure (space group D-3h(1)) are studied using the self-consistent full-potential linear muffin tin orbi tal (FP-LMTO) method. The total and local densities of states and cohesion energies are calculated for compounds of d metals with 2p nonmetals (RuB, h ypothetical IrB, WC, WN, TaN, TiO). The relative chemical stability and som e physicochemical properties of these phases are discussed on the basis of these results.