We have implemented the Bogoliubov-de Gennes (BdG) equation in a screened Korringa-Kohn- Rostoker (KKR) method for solving, self-consistently, superconducting state 3d crystals including substitutional impurities. In this report we extend theoretical framework to allow collinear magnetism and apply it fcc Pb with magnetic presence of impurities, there is pair-breaking effect that results sup-ga...

Using Korringa-Kohn-Rostoker coherent-potential approximation in the atomicsphere approximation (KKR-ASA CPA) method for taking into account the effects of disorder, Gaspari-Gyorffy formalism for calculating the electron-phonon coupling constant λ, and Allen-Dynes equation for calculating Tc, we have studied the variation of Tc in Mg1−xTaxB2 alloys as a function of Ta concentration. Our results...

M. Gradhand,1,4,* D. V. Fedorov,2 F. Pientka,2,3 P. Zahn,2 I. Mertig,1,2 and B. L. Györffy4 1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany 2Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany 3Dahlem Center for Complex Quantum Systems and Fachbereich Physik, Freie Universität Berlin, D-14195 Berlin, Germany 4H. H. Wills Physi...

Cr3Al shows semiconductor-like behavior, attributed to a combination of antiferromagnetism and chemical ordering. We present a detailed study of chemical ordering in Cr3Al. Using density functional theory within the Korringa Kohn Rostoker (KKR) formalism, we consider five possible Cr3Al structures. The chemically ordered, rhombohedrally distorted X-phase has the lowest energy and should therefo...