The effects of screening length in the non-local screened-exchange functional

Guo, Yuzheng; Robertson, John; Clark, Stewart J.

doi:10.1088/0953-8984/27/2/025501

The effects of screening length in the non-local screened-exchange functional

Guo, Yuzheng; Robertson, John; Clark, Stewart J.

Authors

Yuzheng Guo

John Robertson

Professor Stewart Clark s.j.clark@durham.ac.uk
Professor

Abstract

The screened exchange (sX) hybrid functional can give good band structures for simple sp bonded semiconductors and insulators, charge transfer insulators, Mott–Hubbard insulators, two dimensional systems and defect systems. This is particularly attributed to the sX hybrid scheme fixing the self-interaction problem associated with local functionals. We investigate the effect of varying the screening parameter of the exchange potential on various material properties such as the band gap. The Thomas Fermi screening scheme in which the screening parameter varies with an average valence electron density leads to a weak dependence of the band gap on valence electron density, so that a fixed screening parameter could be applied to heterogeneous systems like surfaces, interfaces and defects.

Citation

Guo, Y., Robertson, J., & Clark, S. J. (2015). The effects of screening length in the non-local screened-exchange functional. Journal of Physics: Condensed Matter, 27(2), Article 025501. https://doi.org/10.1088/0953-8984/27/2/025501

Journal Article Type	Article
Acceptance Date	Nov 24, 2014
Online Publication Date	Dec 14, 2014
Publication Date	Jan 21, 2015
Deposit Date	Nov 15, 2016
Publicly Available Date	Feb 24, 2017
Journal	Journal of Physics: Condensed Matter
Print ISSN	0953-8984
Electronic ISSN	1361-648X
Publisher	IOP Publishing
Peer Reviewed	Peer Reviewed
Volume	27
Issue	2
Article Number	025501
DOI	https://doi.org/10.1088/0953-8984/27/2/025501

Files

Accepted Journal Article (724 Kb)
PDF

Copyright Statement
This is an author-created, un-copyedited version of an article published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at 10.1088/0953-8984/27/2/025501.