ELECTRONIC-STRUCTURE AND COHESIVE PROPERTIES OF METASTABLE PHASE NI3MO

The electronic structures and cohesive properties of the L1(2) and D0( 19) structures of the metastable Ni3Mo crystalline phase have been stu died using the first-principles linear muffin-tin orbital method. The total energy of this metastable crystalline phase is calculated as a f unction of the Wigner-Seitz radius. The predicted structure is in agre ement with that observed experimentally and the calculated equilibrium lattice parameter agrees well with the experimental value. The electr onic structure is used to determine the relative stability of differen t structures.