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Quasiparticle band structure and exciton spectrum of hexagonal boron nitride using second‐order Møller‐Plesset many‐body perturbation theory
Author(s) -
Vračko M.,
Liegener C.M,,
Ladik J.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560370304
Subject(s) - quasiparticle , exciton , perturbation theory (quantum mechanics) , gw approximation , band gap , excitation , møller–plesset perturbation theory , electronic band structure , physics , chemistry , condensed matter physics , quantum mechanics , molecular physics , superconductivity
Many‐body perturbation theory up to second‐order in the Møller‐Plesset partitioning has been used to calculate the quasiparticle band structure of hexagonal boron nitride, treated as a periodic two‐dimensional system. It was found that correlation leads to an essential narrowing of the fundamental gap. The exciton spectrum has been calculated using the first order irreducible vertex part with Hartree‐Fock and quasiparticle band structure data. It was found that the exciton binding energy amounts to about 10% of the fundamental gap (for the first singlet excitation).