Energy Band of Nb–Mo Alloy and Its Dependence on Alloy Potentials

Abstract

In order to study effects of choice of alloy potentials on the band structures of binary alloys, calculations of the spectral density and complex energy bands of Nb_1−xMo_x are carried out in the average t-matrix approximation scheme. The alloy potentials are constructed in three ways by using the muffin-tin potentials of pure Nb and Mo. Choice of the alloy potentials remarkably affects the imaginary parts of the energy eigenvalues, while the band structures themselves remain almost unaffected. For alloy systems such as Nb–Mo, it is found that, with carefully constructed potentials, the average t-matrix approximation scheme can give as good results as those obtained by the coherent potential approximation scheme.