Superconducting Properties of MgB2 from First Principles

A. Floris, G. Profeta, N.  N. Lathiotakis, M. Lüders, M.  A.  L. Marques, C. Franchini, E.  K.  U. Gross, A. Continenza, and S. Massidda
Phys. Rev. Lett. 94, 037004 – Published 25 January 2005

Abstract

Solid MgB2 has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first nontrivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, we obtain the transition temperature, the gaps, and the specific heat of MgB2 in very good agreement with experiment. Moreover, our calculations show how the Coulomb interaction acts differently on σ and π states, thereby stabilizing the observed superconducting phase.

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  • Received 4 October 2004

DOI:https://doi.org/10.1103/PhysRevLett.94.037004

©2005 American Physical Society

Authors & Affiliations

A. Floris1,2, G. Profeta3, N.  N. Lathiotakis1, M. Lüders4, M.  A.  L. Marques1, C. Franchini2, E.  K.  U. Gross1, A. Continenza3, and S. Massidda2,*

  • 1Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany
  • 2SLACS (INFM), Sardinian Laboratory for Computational Materials Science, Dipartimento di Scienze Fisiche, Università degli Studi di Cagliari, S.P. Monserrato-Sestu km 0.700, I-09124 Monserrato (Cagliari), Italy
  • 3C.A.S.T.I.(INFM), Dipartimento di Fisica, Università degli studi dell’Aquila, I-67010 Coppito (L’Aquila) Italy
  • 4Daresbury Laboratory, Warrington WA4 4AD, United Kingdom

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

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Issue

Vol. 94, Iss. 3 — 28 January 2005

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