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

Abstract

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.

Authors:
 [1];  [2];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Indian Institute of Technology, Kanpur (India)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1399486
Report Number(s):
IS-J-9448
Journal ID: ISSN 0953-8984
Grant/Contract Number:
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 29; Journal Issue: 42; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; wide-band semiconductors; Van-Leeuwen Barends correction; self-interaction correction

Citation Formats

Singh, Prashant, Harbola, Manoj K., and Johnson, Duane D. Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors. United States: N. p., 2017. Web. doi:10.1088/1361-648X/aa837b.
Singh, Prashant, Harbola, Manoj K., & Johnson, Duane D. Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors. United States. doi:10.1088/1361-648X/aa837b.
Singh, Prashant, Harbola, Manoj K., and Johnson, Duane D. 2017. "Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors". United States. doi:10.1088/1361-648X/aa837b.
@article{osti_1399486,
title = {Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors},
author = {Singh, Prashant and Harbola, Manoj K. and Johnson, Duane D.},
abstractNote = {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.},
doi = {10.1088/1361-648X/aa837b},
journal = {Journal of Physics. Condensed Matter},
number = 42,
volume = 29,
place = {United States},
year = 2017,
month = 9
}

Journal Article:
Free Publicly Available Full Text
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