Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study - École polytechnique Access content directly
Journal Articles Physical Review B: Condensed Matter and Materials Physics (1998-2015) Year : 2015

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

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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hal-01101010 , version 1 (07-01-2015)

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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 (1998-2015), 2015, 91, pp.045102. ⟨10.1103/PhysRevB.91.045102⟩. ⟨hal-01101010⟩
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