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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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.

Original languageAmerican English
Pages (from-to)649-652
Number of pages4
JournalJournal of Superconductivity
Issue number5-6
StatePublished - Nov 2006
Externally publishedYes


  • Ab-initio computation
  • Magnesium diboride
  • Superconducting density functional theory


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