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5 March 2022 Koopman's compliant screened exchange exchange potential with correct asymptomatic behavior for semiconductors
Michael Lorke, Peter Deak, Thomas Frauenheim
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Proceedings Volume PC12002, Oxide-based Materials and Devices XIII; PC120020M (2022) https://doi.org/10.1117/12.2608147
Event: SPIE OPTO, 2022, San Francisco, California, United States
Abstract
We propose a novel exchange correlation potential[1] for DFT investigations of semiconductor materials, based on physical properties of the underlying microscopic screening. We demonstrate that it reproduces the low temperature band gap of several materials. Moreover, on the example of defects in semiconductors, it respects the required linearity condition of the total energy with the fractional occupation number, as expressed by the generalized Koopman’s theorem. It is shown, that alloys can be treated with a common choice of the functional. We also show that this novel functional can be used as a kernel in linear response TDDFT to reproduce excitonic effects in optical spectra.
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Michael Lorke, Peter Deak, and Thomas Frauenheim "Koopman's compliant screened exchange exchange potential with correct asymptomatic behavior for semiconductors", Proc. SPIE PC12002, Oxide-based Materials and Devices XIII, PC120020M (5 March 2022); https://doi.org/10.1117/12.2608147
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KEYWORDS
Semiconductors
Optimization (mathematics)
Adsorption
Physics
Semiconductor materials
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