Trushin E, Betzinger M, Bluegel S, Görling A (2016)
Publication Language: English
Publication Status: Published
Publication Type: Journal article, Original article
Publication year: 2016
Publisher: American Physical Society
Book Volume: 94
Article Number: 075123
Journal Issue: 7
DOI: 10.1103/PhysRevB.94.075123
An approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N-, (N-1)-, and (N+1)-electron system. The response functions entering the ACFD theorem are approximated here by the direct random phase approximation (dRPA). For a set of prototypical semiconductors and insulators it is shown that even with this quite drastic approximation the resulting band gaps are very close to experiment and of a similar quality to those from the computationally more involved GW approximation. By going beyond the dRPA in the future the accuracy of the calculated band gaps may be significantly improved further.
APA:
Trushin, E., Betzinger, M., Bluegel, S., & Görling, A. (2016). Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem. Physical Review B - Condensed Matter and Materials Physics, 94(7). https://dx.doi.org/10.1103/PhysRevB.94.075123
MLA:
Trushin, Egor, et al. "Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem." Physical Review B - Condensed Matter and Materials Physics 94.7 (2016).
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