Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem

Abstract

We outline a numerical procedure to incorporate the crystal symmetries in the Helmholtz Fermi-surface harmonics basis set, which are the solutions of the Helmholtz equation defined on the Fermi surface. This improvement allows for an optimal representation of anisotropic quantities defined on the Fermi surface in terms of few symmetric elements of the set. We demonstrate the general validity of our approach by identifying the fully symmetric Helmholtz Fermi-surface harmonics subset for several representative systems with different crystal structures, namely, FCC-Cu, HEX-MgB${}_2$, and BCC-YH${}_6$. Furthermore, we illustrate the potential of the method applied to the electron-phonon problem, showing that the anisotropic electron-phonon mass-enhancement parameter ${\lambda }_{\mathbf{k}}$ can be represented to high accuracy by a handful of coefficients. This works as an effective filter, paving the way for a reduction of several orders of magnitude in the computation of superconductivity, impurity problems, or any other Fermi surface dependent property of metals from first principles.

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• Electron-phonon coupling of Fe-adatom electron states on MgO/Ag(100)