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

Guo, Yuzheng and Robertson, John and Clark, Stewart J. (2015) 'The effects of screening length in the non-local screened-exchange functional.', Journal of physics : condensed matter., 27 (2). 025501.

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.

Item Type:Article
Full text:(AM) Accepted Manuscript
First Live Deposit - 24 February 2017
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1088/0953-8984/27/2/025501
Publisher 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.
Record Created:24 Feb 2017 10:14
Last Modified:24 Feb 2017 11:04

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