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