“…Mookerjee and co-workers, 27-29 using a tight-binding, linear muffin tin orbitals ͑TB-LMTO͒ method 30 in conjunction with an augmented space formalism 31,32 and real space recursion method, 33 described SRO effects on alloy electronic densities of states and related quantities, while Saha et al 34 obtained spectral functions within the same framework. Recently, Tarafder et al 35 developed a formalism for the optical conductivity and reflectivity from the same basis and used it to study copper-zinc alloys.…”
We present an ab initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation. Our formalism is based on the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered AgPd and CuZn alloys.
“…Mookerjee and co-workers, 27-29 using a tight-binding, linear muffin tin orbitals ͑TB-LMTO͒ method 30 in conjunction with an augmented space formalism 31,32 and real space recursion method, 33 described SRO effects on alloy electronic densities of states and related quantities, while Saha et al 34 obtained spectral functions within the same framework. Recently, Tarafder et al 35 developed a formalism for the optical conductivity and reflectivity from the same basis and used it to study copper-zinc alloys.…”
We present an ab initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation. Our formalism is based on the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered AgPd and CuZn alloys.
“…We can use the generalized augmented space method introduced by Mookerjee and Prasad. 31 The method has been described in great detail in Ref. 31 and here we shall introduce only those essential ideas which are necessary for our exposition.…”
Section: Superconducting Alloys With Correlated Disordermentioning
confidence: 99%
“…The construction of that operator has been discussed in detail in the earlier paper. 31 We can characterize short-ranged order by a Warren-Cowley parameter ␣͑R͒ =1 − P AB ͑R͒ / x, where x is the concentration of an A type of atom and P AB ͑R͒ is the probability of finding a B atom at a distance R from an A atom. Using this ␣, the conditional probabilities are given by the following.…”
Section: Superconducting Alloys With Correlated Disordermentioning
We present a real-space approach to study the effect of disorder on superconductivity. The method is based on augmented space formalism that goes beyond mean-field approximations for configuration averaging and effectively deals with the influence of configuration fluctuations of the neighborhood of an atom. In the regime of validity of Anderson's theorem our results for s-and d-wave dirty superconductors have excellent agreement with existing results. The formalism is extended and tested for random negative U Hubbard model. Having verified the reliability of our method we use it to study environment-dependent inhomogeneous randomness in disordered superconducting systems.
“…The problem with these approaches was that they became intractable as the size of the cluster was increased much beyond two sites. Mookerjee and Prasad [48] generalized the augmented space theorem to include correlated disorder. However, since they then went on to apply it in the CCPA approximation, they could not go beyond the two-site cluster and they applied the method to model systems alone.…”
Section: Short-ranged Ordering In the Alloysmentioning
confidence: 99%
“…The generalized augmented space theorem has been described in detail by Mookerjee and Prasad [48]. Let us briefly introduce those essential ideas which are necessary to make this communication reasonably self-contained.…”
Section: The Generalized Augmented Space Theoremmentioning
Abstract.We discuss an application of the generalized augmented space method introduced by one of us combined with the recursion method of Haydock et al (GASR) to the study of electronic structure and optical properties of random binary alloys. As an example, we have taken the 50-50 CuZn alloy, where neutron scattering indicates the existence of short-range order.
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