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Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

TitleBetter band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors
Publication TypeJournal Article
Year of Publication2017
AuthorsSingh, P, Harbola, MK, Johnson, DD
JournalJournal of Physics-Condensed Matter
Volume29
Pagination424001
Date Published10
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000410106900001
Keywordsab-initio, beta-si3n4, compressibility, crystal, cubic silicon-nitride, density, electronic-structure, physics, self-interaction correction, si3n4, structures, temperature, Van-Leeuwen Barends correction, wide-band semiconductors, x-ray
Abstract

and electronic band structure of Si3N4 polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to similar to 10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.

DOI10.1088/1361-648X/aa837b
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