Self-consistent cluster theories for alloys with diagonal and off-diagonal disorder

Abstract

The molecular coherent-potential approximation (MCPA) and other, simpler cluster approximations for disordered alloys are studied both analytically and numerically for alloys with diagonal and off-diagonal disorder (ODD). First, the MCPA for alloys with only diagonal disorder is rederived within the interactor formalism of Blackman, Esterling, and Berk. This formalism, which simplifies the numerical implementation of the MCPA, is then used to generalize the MCPA so as to take account of ODD. It is shown that the analytic properties of the MCPA are preserved under this generalization. Also, two computationally simple cluster approximations, the self-consistent central-site approximation (SCCSA) and the self-consistent boundary-site approximation (SCBSA), are generalized to include the effects of ODD. It is shown that for one-dimensional systems with only nearest-neighbor hopping the SCBSA yields Green's functions which are identical to those given by the MCPA and thus are analytic, even in the presence of ODD. Finally, the results of numerical calculations are reported for one-dimensional systems with only nearest-neighbor hopping but with both diagonal and off-diagonal disorder. These calculations were performed using the single-site approximation of Blackman, Esterling, and Berk and three different cluster approximations---the multishell method previously proposed by the authors, the SCCSA, and the SCBSA. The results of these calculations are compared with exact results and with previous results obtained using the truncated -$t$-matix approximation and the recent method of Kaplan and Gray. These comparisons suggest that the multishell method and the generalization of the SCBSA given in this paper are more efficient and accurate for the calculation of densities of states for systems with ODD. On the other hand, as expected, the SCCSA was found to yield severely nonanalytic results for the values of band parameters used.