Electron-hole interactions in correlated electron materials: Optical properties of vanadium dioxide from first principles

Matteo Gatti, Francesco Sottile, and Lucia Reining
Phys. Rev. B 91, 195137 – Published 26 May 2015

Abstract

Correlated materials have been studied extensively using photoemission spectroscopy. Their optical properties are instead much less explored. Here we present calculations of the optical absorption spectrum of vanadium dioxide (VO2) in the framework of the Bethe-Salpeter equation (BSE) of many-body perturbation theory. In order to deal with localized electrons we go beyond the standard BSE implementation and extend it to correlated insulators. We show that it is not enough to describe the spectra on the basis of independent electron-hole pairs, even when the electron and hole are separately well described by state-of-the-art one-body Green's functions. Crystal local-field effects are crucial to explain the experimental findings, even qualitatively, and excitonic effects strongly modify the spectra, especially at their onset. In this context, as highighted by the analysis of the BSE results, the quasi-one-dimensional nature of the vanadium-dimer chains plays a prominent role.

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  • Received 17 February 2015

DOI:https://doi.org/10.1103/PhysRevB.91.195137

©2015 American Physical Society

Authors & Affiliations

Matteo Gatti1,2,3, Francesco Sottile1,2, and Lucia Reining1,2

  • 1Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM-IRAMIS, Université Paris-Saclay, F-91128 Palaiseau, France
  • 2European Theoretical Spectroscopy Facility (ETSF)
  • 3Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette, France

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Vol. 91, Iss. 19 — 15 May 2015

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