Superconducting properties of MgB2 from first principles

Abstract

Solid MgB${}_2$ has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first non-trivial 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 MgB${}_2$ in very good agreement with experiment. Moreover, our calculations show how the Coulomb interaction acts differently on s and p states, thereby stabilizing the observed superconducting phase.

12 pages, 3 figures, revised version

References in corpus (20)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Superconductivity of metallic boron in MgB_2
• Beyond Eliashberg superconductivity in MgB2: anharmonicity, two-phonon scattering, and multiple gaps
• Superconductivity of MgB2: Covalent Bonds Driven Metallic
• Electron-phonon interaction in the normal and superconducting states of MgB2
• Evidence for two superconducting energy gaps in MgB2 by point-contact spectroscopy
• Specific Heat of Mg ^{11}B_2
• Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2
• Two Gap State Density in MgB${}_2$: A True Bulk Property or A Proximity Effect?
• Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
• First-Principles Calculation of the Superconducting Transition in MgB2 within the Anisotropic Eliashberg Formalism
• Two-Band Superconductivity in MgB2
• Ab-initio theory of superconductivity - II: Applications to elemental metals
• Specific heat of MgB${}_2$ in a one- and a two-band model from first-principles calculations
• Direct evidence for two-band superconductivity in MgB_2 single crystals from directional point-contact spectroscopy in magnetic fields
• Superconductivity in lithium, potassium and aluminium under extreme pressure: A first-principles study
• Order parameter of MgB_2: a fully gapped superconductor
• Evidence for Two-Band Superconductivity from Break Junction Tunneling on MgB2
• Dielectric functions and collective excitations in MgB_2
• From E_{2g} to other modes : Effects of pressure on electron-phonon interaction in MgB_2

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