Skip navigation
Skip navigation

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

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


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
Source: Journal of Physical Chemistry Letters
DOI: 10.1021/acs.jpclett.8b01631


File Description SizeFormat Image
01_Tahini_Fermi_Level_Determination_for_2018.pdf1.27 MBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator