Max-Planck-Inst. Festkoerperforsch., Stuttgart , D-7000, Fed. Rep. Ger.

The electronic structure of three structural phases of the Cu2NiZn alloy, which occurs during the thermal treatment of the sample, is calcd. using the first-principles scalar-relativistic tight-binding linear-muffin-tin-orbitals method and the coherent-potential approxn. The three phases are (i) a completely disordered fcc phase Cu0.5Ni0.25Zn0.25, (ii) an intermediate phase with local at. ordering (as deduced from the anomalous-x-ray-scattering expt.), and (iii) the ordered Heusler-type Cu2NiZn alloy phase. The effect of local at. order on the electronic structure of the Cu2NiZn alloy is discussed.
 

Physical Review B, 43 14409-13, 1991.