Electronic Structure of 3d- and 4d-Transition Metal Alloys

Abstract

In this paper, we report the results of the ATA calculations of the band structures and the Fermi surface of V_1−xMo_x(x=0.8, 0.5 and 0.2), Cr_0.5Mo_0.5 and V_0.5Nb_0.5. In order to test the reliability of the ATA framework, the complex energy bands and the electronic density of states in V_0.5Mo_0.5 and Nb_0.5Mo_0.5 are calculated by the CPA. Any marked difference between the ATA and the CPA results are not found for these systems.