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The electronic momentum densities and the Compton profiles in Nb 1- x Mo x alloys are calculated on the basis of the KKR-ATA scheme with three different alloy potentials. The peak widths of the spectral momentum density and the calculated Compton profiles are strongly influenced by the alloy potentials used. The effect of alloying with Mo can be seen in the changes of the fine structures on the calculated Compton profiles. It is demonstrated that measurements of the Compton profiles can provide information about the construction of realistic alloy potentials.

The theoretical band structure and Compton profiles of Nb–Mo alloy have been calculated. The calculations are based on the average t-matrix approximation and the muffin-tin model. The results show that the first and the second bands of Nb 0.5 Mo 0.5 are completely filled and the Fermi surfaces in the third band are topologically similar to those of pure Nb.

The formation energy and the formation entropy of a single vacancy in copper were obtained by quenching method to be (1.06±0.07) eV and (-0.3±0.9)k, respectively.