Superconducting properties of MgB2 from first principles

A. Floris; A. Sanna; M. Lüders; G. Profeta; N. N. Lathiotakis; M. A.L. Marques; C. Franchini; E. K.U. Gross; A. Continenza; S. Massidda

doi:10.1016/j.physc.2007.01.026

Superconducting properties of MgB₂ from first principles

A. Floris^*, A. Sanna, M. Lüders, G. Profeta, N. N. Lathiotakis, M. A.L. Marques, C. Franchini, E. K.U. Gross, A. Continenza, S. Massidda

^*Corresponding author for this work

Research output: Contribution to journal › Review article › peer-review

49 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	45-53
Number of pages	9
Journal	Physica C: Superconductivity and its Applications
Volume	456
Issue number	1-2
DOIs	https://doi.org/10.1016/j.physc.2007.01.026
State	Published - 1 Jun 2007
Externally published	Yes

Bibliographical note

Funding Information:
The authors thank Giovanni Ummarino for helpful discussions and for providing results from Eliashberg calculations. This work was supported by the Italian MIUR under the projects PRIN 2006021741 and PON-CyberSar, by the Deutsche Forschungsgemeischaft within the program SPP 1145, by the EXC!TiNG Research and Training Network of the European Union, and by the NANOQUANTA NOE. We also acknowledge financial support by INFM (through a computing grant at Cineca, Bologna, Italy).

Keywords

Superconductivity

Access to Document

10.1016/j.physc.2007.01.026

Cite this

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title = "Superconducting properties of MgB2 from first principles",

abstract = "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.",

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note = "Funding Information: The authors thank Giovanni Ummarino for helpful discussions and for providing results from Eliashberg calculations. This work was supported by the Italian MIUR under the projects PRIN 2006021741 and PON-CyberSar, by the Deutsche Forschungsgemeischaft within the program SPP 1145, by the EXC!TiNG Research and Training Network of the European Union, and by the NANOQUANTA NOE. We also acknowledge financial support by INFM (through a computing grant at Cineca, Bologna, Italy).",

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AU - Floris, A.

AU - Sanna, A.

AU - Lüders, M.

AU - Profeta, G.

AU - Lathiotakis, N. N.

AU - Marques, M. A.L.

AU - Franchini, C.

AU - Gross, E. K.U.

AU - Continenza, A.

AU - Massidda, S.

N1 - Funding Information: The authors thank Giovanni Ummarino for helpful discussions and for providing results from Eliashberg calculations. This work was supported by the Italian MIUR under the projects PRIN 2006021741 and PON-CyberSar, by the Deutsche Forschungsgemeischaft within the program SPP 1145, by the EXC!TiNG Research and Training Network of the European Union, and by the NANOQUANTA NOE. We also acknowledge financial support by INFM (through a computing grant at Cineca, Bologna, Italy).

PY - 2007/6/1

Y1 - 2007/6/1

N2 - 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.

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