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This content will become publicly available on September 8, 2018

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

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:
Report Number(s):
IS-J-9448
Journal ID: ISSN 0953-8984
Grant/Contract Number:
AC02-07CH11358
Type:
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
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
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
OSTI Identifier:
1399486
Alternate Identifier(s):
OSTI ID: 1399558