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Density Functional Theory of Superconductivity

Authors: M.A.L. Marques

Ref.: Université Pierre et Marie Curie, Paris VI, France, 29/10/2004 (2004)

Abstract: A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities': the ordinary electron density, the superconducting order parameter, and the diagonal of the nuclear N-body density matrix. The electron density and the order parameter are determined by Kohn-Sham equations that resemble the Bogoliubov-de Gennes equations. The nuclear density matrix follows from a Schrödinger equation with an effective N-body interaction. These equations are coupled to each other via exchange-correlation potentials which are universal functionals of the three densities. Approximations of these exchange-correlation functionals are derived using the diagrammatic techniques of many-body perturbation theory. The bare Coulomb repulsion between the electrons and the electron-phonon interaction enter this perturbative treatment on the same footing.

The theory is then applied to the calculation of superconducting properties of several elemental metals, MgB2, and Li and Al under pressure. In particular, we present results for the transition temperature, for the gap at zero temperature, and for thermodynamic properties like the specific heat. We obtain an unprecedented agreement with experimental results. Superconductors both with strong and weak electron-phonon coupling are equally well described.

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