Wannier interpolation scheme for phonon-induced potentials: Application to bulk MgB2, W, and the (1×1) H-covered W(110) surface

Asier Eiguren and Claudia Ambrosch-Draxl
Phys. Rev. B 78, 045124 – Published 30 July 2008

Abstract

We present an efficient scheme for calculating phonon-induced potentials with high precision. The method exploits the idea of Wannier functions applied to the change of the electron potentials, allowing for an accurate evaluation of coupling constants for arbitrary wave vectors. In order to demonstrate the capability of the method, we include three examples: bulk MgB2, bcc tungsten, and the hydrogen covered 1×1 W(110) surface. For these cases we calculate the momentum resolved (k dependent) Eliashberg function for a selected set of k points and the electron-phonon mass enhancement parameter λk.

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  • Received 2 April 2008

DOI:https://doi.org/10.1103/PhysRevB.78.045124

©2008 American Physical Society

Authors & Affiliations

Asier Eiguren1,2 and Claudia Ambrosch-Draxl1

  • 1Chair of Atomistic Modelling and Design of Materials, University of Leoben, Franz-Josef-Straße 18, A-8700 Leoben, Austria
  • 2Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia/San Sebastian, Spain

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Vol. 78, Iss. 4 — 15 July 2008

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