Ab initio theory of superconductivity. II. Application to elemental metals

M. A. L. Marques, M. Lüders, N. N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E. K. U. Gross, and S. Massidda

Phys. Rev. B 72, 024546 – Published 29 July 2005

Abstract

The density functional theory for superconductors developed in the preceding article is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the transition temperature, for the gap at zero temperature, and for thermodynamic properties like the specific heat. We obtain an unprecedented agreement with experimental results. Superconductors with both strong and weak electron-phonon coupling are equally well described. This demonstrates that, as far as conventional superconductivity is concerned, the first-principles prediction of superconducting properties is feasible.

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Received 1 June 2004

DOI:https://doi.org/10.1103/PhysRevB.72.024546

Authors & Affiliations

M. A. L. Marques^1,2, M. Lüders^2,3, N. N. Lathiotakis^1,2, G. Profeta⁴, A. Floris^1,5, L. Fast^2,6, A. Continenza⁴, E. K. U. Gross^1,2, and S. Massidda^5,*

¹Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany
²Institut für Theoretische Physik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany
³Daresbury Laboratory, Warrington WA4 4AD, United Kingdom
⁴CASTI—Istituto Nazionale Fisica della Materia (INFM) and Dipartimento di Fisica, Università degli studi dell’Aquila, I-67010 Coppito (L’Aquila) Italy
⁵INFM SLACS, Sardinian Laboratory for Computational Materials Science and Dipartimento di Scienze Fisiche, Università degli Studi di Cagliari, S. P. Monserrato-Sestu km 0.700, I-09124 Monserrato (Cagliari), Italy
⁶SP Swedish National Testing and Research Institute, P. O. Box 857, S-501 15 Borås, Sweden

^*Also at LAMIA-INFM, Genova, Italy.

Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals

M. Lüders, M. A. L. Marques, N. N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, and E. K. U. Gross

Phys. Rev. B 72, 024545 (2005)

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Vol. 72, Iss. 2 — 1 July 2005

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