We report an ab initio calculation of the binding energies and the nature of the excitonic states in the near-gap absorption spectrum of a real solid, Li2O. We calculate the ground-state properties using density-functional theory together with soft pseudopotentials. Applying Hedin's GW approximation for the self-energy corrections to the band structure, we determine the minimal gap about 1 eV above the measured absorption onset. Finally, we obtain agreement with experiment by solving an effective two-particle Schrodinger equation for the electron-hole pairs.

Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O / S. Albrecht, G. Onida, L. Reining. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 55:16(1997), pp. 10278-10281.

Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O

G. Onida
Secondo
;
1997

Abstract

We report an ab initio calculation of the binding energies and the nature of the excitonic states in the near-gap absorption spectrum of a real solid, Li2O. We calculate the ground-state properties using density-functional theory together with soft pseudopotentials. Applying Hedin's GW approximation for the self-energy corrections to the band structure, we determine the minimal gap about 1 eV above the measured absorption onset. Finally, we obtain agreement with experiment by solving an effective two-particle Schrodinger equation for the electron-hole pairs.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/184651
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