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.

Continenza A, Profeta G, Floris A, Franchini C, Massidda S, Lathiotakis NN, et al. (2005). Ab-initio computation of superconducting properties of elemental superconductors and MgB2. JOURNAL OF SUPERCONDUCTIVITY, 18(5-6), 649-652 [10.1007/s10948-005-0052-8].

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, et al. (2005). Ab-initio computation of superconducting properties of elemental superconductors and MgB2. JOURNAL OF SUPERCONDUCTIVITY, 18(5-6), 649-652 [10.1007/s10948-005-0052-8].
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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