Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study

Claudia Rödl; Francesco Sottile; Lucia Reining

Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study

Claudia Rödl ^{1, 2} Francesco Sottile ^{2, 1} Lucia Reining ^{2, 1}

1 European Theoretical Spectroscopy Facility (ETSF)

2 LSI - Laboratoire des Solides Irradiés

Abstract : We present ab initio quasiparticle calculations for electronic excitations and the fundamental band gap of the strongly correlated transition-metal oxide CuO using the GW approximation of many-body perturbation theory. Problems related to the suitability of the method for strongly correlated materials and issues of self-consistency are addressed. We explain why quasiparticle self-consistent GW strongly overestimates the band gap of CuO. Apart from the band gap, electron addition and removal spectra in the quasiparticle approximation including lifetime and matrix-element effects are found to be in excellent agreement with the quasiparticle excitations in direct and inverse photoemission data.

Document type :

Journal articles

Domain :

Physics [physics] / Condensed Matter [cond-mat]

Complete list of metadatas

https://hal-polytechnique.archives-ouvertes.fr/hal-01101010
Contributor : Gaëlle Bruant <>
Submitted on : Wednesday, January 7, 2015 - 3:51:23 PM
Last modification on : Wednesday, March 27, 2019 - 4:26:02 PM

Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study

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Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study

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