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

Continenza, A. and Profeta, G. and Floris, A. and Franchini, C. and Massidda, S. and Lathiotakis, N. N. and Marques, M. A. L. and Lüders, M. and Gross, E. K. U. (2005) Ab-initio computation of superconducting properties of elemental superconductors and MgB2. Journal of Superconductivity, 18 (5-6). pp. 649-652. ISSN 0896-1107

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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.

Keywords:Ab-initio computation, Superconducting density functional theory, Magnesium diboride
Subjects:F Physical Sciences > F321 Solid state Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:22811
Deposited On:07 Jun 2016 11:30

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