Electronic properties of hexagonal tungsten monocarbide (h-WC) with 3d impurities from first-principles calculations

First-principles FLAPW-GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal tungsten monocarbide (h-WC) doped with all 3d metals. The optimized lattice parameters, density of states, cohesive and formation energies have been obtained and analyzed for ternary solid solutions with nominal compositions W0.875M0.125C (where M=Sc, Ti…Ni, Cu). In addition, the magnetic properties of these solid solutions have been examined, and magnetization has been established for W0.875Co0.125C.