Electronic structure in random hexagonal close-packed transition-metal alloys by the tight-binding linear-muffin-tin-orbital coherent-potential method.

Kudrnovsky J., Drchal V., Sob M., Jepsen O.

The first-principles scalar-relativistic tight-binding linear-muffin-tin-orbital method in combination with the coherent-potential approximation is used to determine the electronic structure of a number of disordered transition-metal solid solutions that crystallize in the hexagonal close-packed structure. The total and component densities of states over a broad concentration range as well as the Bloch spectral densities along high-symmetry directions in the Brillouin zone for some selected concentration in Ti1-xZrx, Ru1-xNix, and Rh1-xCrx alloys are presented.

Physical Review B, 43 4622-8, 1991.

Max-Planck Institut für Festkörperforschung;
Postfach 80 06 65   D-70506 Stuttgart