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

Dadkhah, Niloufar; Lambrecht, Walter R. L.; Pashov, Dimitar; van Schilfgaarde, Mark

doi:10.1103/PhysRevB.107.165201

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

Journal Article · Fri Apr 14 00:00:00 EDT 2023 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.107.165201· OSTI ID:1983906

Dadkhah, Niloufar; Lambrecht, Walter R. L.; Pashov, Dimitar; van Schilfgaarde, Mark

The band structure of beta..-LiGaO2 is calculated using the quasiparticle self-consistent QSGW method where the screened Coulomb interaction W 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.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1983906

Report Number(s):: NREL/JA-5F00-85864; MainId:86637; UUID:8b5cde34-0f70-41e3-b74a-a161b11743f0; MainAdminID:69680

Journal Information:: Physical Review B, Vol. 107, Issue 16

Country of Publication:: United States

Language:: English

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

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