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Superconducting properties of MgB₂ from first principles

Authors: A. Floris, G. Profeta, N.N. Lathiotakis, M. Lueders, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, S. Massidda

Ref.: Phys. Rev. Lett. 94, 37004 (2005)

Abstract: Solid MgB₂ 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 MgB₂ 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.

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