Abrikosov, I. A.3; Niklasson, A. M. N.3; Simak, S. I.3; Johansson, B.3; Ruban, Andrei1; Skriver, Hans Lomholt1
1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Uppsala University
We have developed a new approach to the calculations of ground state properties of large crystalline systems with arbitrary atomic configurations based on a Green's function technique in conjunction with a self-consistent effective medium for the underlying randomly occupied lattice. The locally self-consistent multiple scattering method and the coherent potential approximation are two simple limits of our general formulation. The efficiency and the excellent convergence properties of the method are demonstrated in calculations for two alloy systems, Cu-Zn and Rh-Pd.
Physical Review Letters, 1996, Vol 76, Issue 22, p. 4203-4206
APPROXIMATION; TRANSITION; PD; PHASE-STABILITY; RANDOM SUBSTITUTIONAL ALLOYS; TOTAL-ENERGY