Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O
Title | Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O |
Publication Type | Palaiseau Article |
Acknowledgements | None |
Author Address | Albrecht, S (Reprint Author), ECOLE POLYTECH,CEREM,CEA,URA 1380 CNRS,LAB SOLIDES IRRADIES,F-91128 PALAISEAU,FRANCE. UNIV ROMA TOR VERGATA,DIPARTIMENTO FIS,IST NAZL FIS MAT,I-00133 ROME,ITALY. |
Albrecht, S, Onida, G, Reining, L | |
Publisher | AMERICAN PHYSICAL SOC |
Year of Publication | 1997 |
Journal | Phys. Rev. B |
Volume | 55 |
Type of Work | Article |
Keywords | paper |
Pagination | 10278-10281 |
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. |
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