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

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Claudia Rödl, Francesco Sottile, Lucia Reining. Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study. Physical Review B : Condensed matter and materials physics, American Physical Society, 2015, 91, pp.045102. ⟨10.1103/PhysRevB.91.045102⟩. ⟨hal-01101010⟩

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