A STUDY ON GROUND-STATE PROPERTIES OF hcp-WC BY FORCE THEOREM

We calculate the ground-state properties of hcp-WC material by local density functional theory and force theorem with LMTO-ASA approximation. Using the electronic pressure as a function of the lattice parameters, the equilibrium lattice constant, the bulk moduli and sound velocity have been calculated. It is found that the error of lattice constant is less than 10%. The effects of different ways for choosing; the atomic sphere radii on the calculated results are discussed. The bond characters of hcp-WC are also analyzed briefly in terms of the electronic partial pressures.