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

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

doi:10.1088/1361-648X/aa837b

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

Journal Article · Fri Sep 08 00:00:00 EDT 2017 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/aa837b· OSTI ID:1399486

Singh, Prashant ^[1]; Harbola, Manoj K. ^[2]; Johnson, Duane D. ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)
Indian Institute of Technology, Kanpur (India)

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride ($${\rm Si}_{3}$$ $${\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\rm Si}_{3}$$ $${\rm N}_{4}$$ 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 ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1399486

Alternate ID(s):: OSTI ID: 22867748
OSTI ID: 1399558

Report Number(s):: IS-J--9448

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 42 Vol. 29; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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

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