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Updated: Jul 17, 2026
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Exchange and correlation effects in electronic excitations of Cu(2)O
Fabien Bruneval1, Nathalie Vast, Lucia Reining
1Laboratoire des Solides Irradiés, CEA-CNRS UMR 7642-Ecole Polytechnique, 91128 Palaiseau Cedex, France.
Abstract:
State-of-the-art theoretical methods fail in describing the optical absorption spectrum, band gap, and optical onset of Cu(2)O. We have extended a recently proposed self-consistent quasiparticle approach, based on the GW approximation, to the calculation of optical spectra, including excitonic effects. The band structure compares favorably with our present angle-resolved photoemission measurements. The excitonic effects based on these realistic band structure and screening provide a reliable optical absorption spectrum, which allows for a revised interpretation of its main structures.
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