Superconducting properties of MgB2 from first principles

Abstract

Solid MgB$_2$ has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first non-trivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, we obtain the transition temperature, the gaps, and the specific heat of MgB$_2$ in very good agreement with experiment. Moreover, our calculations show how the Coulomb interaction acts differently on s and p states, thereby stabilizing the observed superconducting phase.