Abstract
The first-principles linear-muffin-tin-orbital method is used to calculate the electronic structure and cohesive properties of metastable crystalline phases ${\mathrm{Ni}}_{3}$Mo and ${\mathrm{NiMo}}_{3}$ with L${1}_{2}$ and D${0}_{19}$ structures which are newly found experimentally. Results are presented in the form of the total energy as a function of the lattice constant as well as cohesive properties and the density of states for above phases. The correct structure is obtained for ${\mathit{A}}_{3}$B-type metastable phases in the Ni-Mo system. The relative stability of different structures are further analyzed in terms of the density of states. \textcopyright{} 1996 The American Physical Society.
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