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Title: Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study

Authors:
 [1];  [1]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1670753
Alternate Identifier(s):
OSTI ID: 1657268
Report Number(s):
SAND2020-8149J
Journal ID: ISSN 2158-3226; 689789
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 10; Journal Issue: 9; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Stewart, James A., Modine, Normand A., and Dingreville, Remi. Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study. United States: N. p., 2020. Web. https://doi.org/10.1063/5.0016134.
Stewart, James A., Modine, Normand A., & Dingreville, Remi. Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study. United States. https://doi.org/10.1063/5.0016134
Stewart, James A., Modine, Normand A., and Dingreville, Remi. Tue . "Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study". United States. https://doi.org/10.1063/5.0016134. https://www.osti.gov/servlets/purl/1670753.
@article{osti_1670753,
title = {Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study},
author = {Stewart, James A. and Modine, Normand A. and Dingreville, Remi},
abstractNote = {},
doi = {10.1063/5.0016134},
journal = {AIP Advances},
number = 9,
volume = 10,
place = {United States},
year = {2020},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

FIG. 1 FIG. 1: Calculated defect levels and approximate bounds for the Si SIAs as a function of the inverse supercell size using the PBE XC functional. Dashed lines indicate quadratic fits through the approximate bounds. The dash-dot line indicates a Makov-Payne fit through the 0 $\leftrightarrow$ +2 defect level. Solid linesmore » indicate the Kohn-Sham band gap.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.