Superconducting properties of MgB2 from first principles

Floris, A. and Sanna, A. and Lüders, M. and Profeta, G. and Lathiotakis, N.N. and Marques, M.A.L. and Franchini, C. and Gross, E.K.U. and Continenza, A. and Massidda, S. (2007) Superconducting properties of MgB2 from first principles. Physica C: Superconductivity, 456 (1-2). pp. 45-53. ISSN 0921-4534

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The discovery of superconductivity in MgB2, with a rather high transition temperature, has triggered a large number of theoretical and experimental investigations on important issues such as, e.g., the role of gap anisotropy over the Fermi surface (multi-gap superconductivity). We report here the results obtained in this compound using the density functional theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, such as μ∗, we obtain the transition temperature, the gaps, and the specific heat in very good agreement with experiment. Moreover, our calculations allow for a detailed study of how the phonon-mediated attraction and Coulomb repulsion act differently on σ and π states, thereby stabilizing the observed superconducting phase.

Subjects:F Physical Sciences > F321 Solid state Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:22805
Deposited On:07 Jun 2016 15:43

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