Journal article
M. Lorke, P. Deák, T. Frauenheim
2019
2019
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Cite
APA
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Lorke, M., Deák, P., & Frauenheim, T. (2019). Asymptotically correct screened exchange potential for semiconductors: A Koopman's compliant approach.
Chicago/Turabian
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Lorke, M., P. Deák, and T. Frauenheim. “Asymptotically Correct Screened Exchange Potential for Semiconductors: A Koopman's Compliant Approach” (2019).
MLA
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Lorke, M., et al. Asymptotically Correct Screened Exchange Potential for Semiconductors: A Koopman's Compliant Approach. 2019.
BibTeX Click to copy
@article{m2019a,
title = {Asymptotically correct screened exchange potential for semiconductors: A Koopman's compliant approach},
year = {2019},
author = {Lorke, M. and Deák, P. and Frauenheim, T.}
}
Abstract
Density functional theory is the workhorse of theoretical materials investigations, but its performance depends largely on the approximation applied for the exchange functional. We propose here a novel screened exchange potential for semiconductors, with parameters based on the physical properties of the underlying microscopic screening and obeying the requirements for proper asymptotic behavior. We demonstrate that such a functional is Koopman's compliant and reproduces a wide range of band gaps. We also show, that the only tunable parameter of the functional can be kept constant upon changing the cation or the anion, making the approach suitable for treating alloys.
