CALCULATION OF THE HCP NI75MO25 METASTABLE CRYSTALLINE PHASE BY DISCRETE VARIATIONAL X-ALPHA METHOD

The self-consistent discrete variational method with the local X alpha exchange approximation has been used to obtain the electronic structu re of 19-atom cluster which represents the hcp Ni75Mo25 metastable pha se induced by ion mixing in Ni-Mo multilayers. Tile total energy of th is phase is calculated as a function of lattice constant with a fixed c/a = 1.62 which is obtained experimentally. The predicted lattice con stants, i.e., a = 4.93 a.u. and c = 7.99 a.u., are in good agreement w ith the experimental results, i.e., a = 4.99 a.u. and c = 8.08 a.u. Be sides, the bonding charge density and the density of states (DOS) are used to clarify the characteristics of the bonding of this metastable crystalline phase.