Improved Quasiparticle Self-Consistent Electronic Band Structure and Excitons in ..beta..-LiGaO2

Niloufar Dadkhah, Walter Lambrecht, Dimitar Pashov, Mark van Schilfgaarde

Research output: Contribution to journalArticlepeer-review

5 Scopus Citations

Abstract

The band structure of β-LiGaO2 is calculated using the quasiparticle self-consistent QSGŴ method where the screened Coulomb interaction Ŵ is evaluated including electron-hole interaction ladder diagrams and G is the one-electron Green's function. Improved convergence compared to previous calculations leads to a significantly larger band gap of about 7.0 eV. However, exciton binding energies are found to be large and lead to an exciton gap of about 6.0 eV if also a zero-point-motion correction of about -0.4 eV is included. These results are in excellent agreement with recent experimental results on the onset of absorption. Besides the excitons observed thus far, the calculations indicate the existence of a Rydberg-like series of exciton excited states, which is however modified from the classical Wannier exciton model by the anisotropies of the material and the more complex mixing of Bloch states in the excitons resulting from the Bethe-Salpeter equation. The exciton fine structure and the exciton wave functions are visualized and analyzed in various ways.

Original languageAmerican English
Article numberArticle No. 165201
Number of pages11
JournalPhysical Review B
Volume107
Issue number16
DOIs
StatePublished - 15 Apr 2023

Bibliographical note

Publisher Copyright:
© 2023 American Physical Society.

NREL Publication Number

  • NREL/JA-5F00-85864

Keywords

  • band structure
  • Coulomb
  • exciton binding
  • Green's function
  • LiGaO2
  • quasiparticle
  • Rydberg
  • Wannier exciton model

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