First-Principles Calculation of the Real-Space Order Parameter and Condensation Energy Density in Phonon-Mediated Superconductors

A. Linscheid, A. Sanna, A. Floris, and E. K. U. Gross
Phys. Rev. Lett. 115, 097002 – Published 28 August 2015
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Abstract

We show that the superconducting order parameter and condensation energy density of phonon-mediated superconductors can be calculated in real space from first principles density functional theory for superconductors. This method highlights the connection between the chemical bonding structure and the superconducting condensation and reveals new and interesting properties of superconducting materials. Understanding this connection is essential to describe nanostructured superconducting systems where the usual reciprocal space analysis hides the basic physical mechanism. In a first application we present results for MgB2, CaC6 and hole-doped graphane.

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  • Received 11 September 2014

DOI:https://doi.org/10.1103/PhysRevLett.115.097002

© 2015 American Physical Society

Authors & Affiliations

A. Linscheid1, A. Sanna1, A. Floris2, and E. K. U. Gross1

  • 1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany
  • 2CIC Energigune, Albert Einstein 48, 01510 Mińano (Álava), Spain

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Issue

Vol. 115, Iss. 9 — 28 August 2015

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