The authors present a theoretical study of the electronic structure of ordered, partially ordered, and disordered phases of the Cu3Au alloy using the scalar-relativistic linear muffin-tin orbitals (LMTO) method in conjunction with the coherent-potential approximation. They study the change in the electronic structure caused by the gradual increase of disorder in the alloy by varying the long-range-order parameter S continuously from its maximum (S=1) to the minimum (S=0) possible value. Calculations for the disordered phase (S=0) are performed with and without relaxation of the lattice. The relaxed-lattice calculation takes into account, in an approximate way, the possible deviations from the ideal lattice structure due to the difference in the sizes of the constituent atoms. As a side issue, the authors address the problem of transferability of the LMTO parameters of the individual alloy components in the pure crystalline phase to the alloy calculation.
 

Physical Review B, 43 4613-21, 1991.