Continenza, A., Profeta, G., Floris, A. , Franchini, C., Massidda, S., Lathiotakis, N. N., Marques, M. A. L., 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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22811 10.1007s10948-005-0052-8.pdf - Whole Document Restricted to Repository staff only 141kB |
Item Type: | Article |
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Item Status: | Live Archive |
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 |
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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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