The first non-trivial application of a novel density-functional-type theory for superconductors was reported. Without using any adjustable parameters, transition temperatures, gaps and specific heats were obtained which were in very good agreement with experiment. Moreover, the calculations showed how the Coulomb interaction acted differently on σ and π states, thereby stabilizing the observed superconducting phase.

Superconducting Properties of MgB2 from First Principles. A.Floris, G.Profeta, N.N.Lathiotakis, M.Luders, M.A.Marques, C.Franchini, E.K.Gross, A.Continenza, S.Massidda: Physical Review Letters, 2005, 94[3], 037004 (3pp)