We present ab-initio predictions of superconducting properties of some elemental superconductors and of MgB2, based on the Super-Conducting Density Functional theory (SC-DFT). This formalism allows a description of superconducting properties at thermal equilibrium by means of three "densities": the ordinary electron density, the superconducting order parameter, and the diagonal of the nuclear N-body density matrix. These quantities are determined through self-consistent solutions of Bogoliubov-de Gennes Kohn-Sham like equations, involving exchange-correlation potentials which are universal functionals of the three above-mentioned quantities. By means of approximate expressions for the relevant functionals, we obtain an ab-initio description of the superconducting state, completely free of empirical parameters. The results of our present implementation of SC-DFT for selected materials are discussed in terms of superconducting energy gap, critical temperature and specific heat, and compared with experiments.

Ab-initio computation of superconducting properties of elemental superconductors and MgB2

Franchini C
Membro del Collaboration Group
;
2005

Abstract

We present ab-initio predictions of superconducting properties of some elemental superconductors and of MgB2, based on the Super-Conducting Density Functional theory (SC-DFT). This formalism allows a description of superconducting properties at thermal equilibrium by means of three "densities": the ordinary electron density, the superconducting order parameter, and the diagonal of the nuclear N-body density matrix. These quantities are determined through self-consistent solutions of Bogoliubov-de Gennes Kohn-Sham like equations, involving exchange-correlation potentials which are universal functionals of the three above-mentioned quantities. By means of approximate expressions for the relevant functionals, we obtain an ab-initio description of the superconducting state, completely free of empirical parameters. The results of our present implementation of SC-DFT for selected materials are discussed in terms of superconducting energy gap, critical temperature and specific heat, and compared with experiments.
2005
Continenza A; Profeta G; Floris A; Franchini C; Massidda S; Lathiotakis NN; Marques MAL; Luders M; Gross EKU
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/727415
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