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Fermi Level Determination for Charged Systems via Recursive Density of States Integration

Tahini, H. A.; Tan, Xin; Smith, Sean

Description

Determining the Fermi level position for a given material is important to understand many of its electronic and chemical properties. Ab initio methods are effective in computing Fermi levels when using charge-neutral supercells. However, in the case where charges are explicitly included, the compensating homogeneous background charge, which is necessary to maintain charge neutrality in periodic models, causes the vacuum potential to be ill-defined which would otherwise have been a reliable...[Show more]

CollectionsANU Research Publications
Date published: 2018
Type: Journal article
URI: http://hdl.handle.net/1885/204321
Source: Journal of Physical Chemistry Letters
DOI: 10.1021/acs.jpclett.8b01631

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