Theoretical Study of Electronic Structure and Superconductivity in Nb(1-x)B2 Alloys
Abstract
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature Tc in Nb1-xB2 alloys as a function of x. We find that the variation in the electronic structure of Nb1-xB2 alloys as a function of x is consistent with the rigid-band model. However, the variation of Tc, obtained using the Allen-Dynes equation within the Gaspari-Gyorffy formalism to estimate the electron-phonon matrix elements, does not follow the expected trend. We associate this disagreement to the use of a constant ωrms in the Allen-Dynes equation over the whole range of vacancy concentration, thereby indicating the importance of lattice dynamical effects in these systems.
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