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Title: Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials

Abstract

Hybrid functionals mixing the exact exchange with (semi)local functionals to reinstall the missing derivative discontinuity have been successfully employed to predict band gaps (Eg) in bulk semiconductors. Here we show that traditional hybrid functionals with fixed fractions of exact exchange do not perform significantly better than the most popular semilocal PBE-GGA functional for Eg of semiconductor nanostructures, since their band-gap corrections are essentially size independent. This is because they cannot respond properly to the variation in screening when size changes. They merely predict constant band-gap corrections to the PBE gaps in silicon nanowires (Si NWs) when wire diameter reduces, instead of the dramatic increase predicted by many-body G W calculations. Moreover, these hybrid functionals generate almost identical wave functions compared with PBE for both bulk Si and Si NWs, whose overlaps with corresponding quasiparticle wave functions become much smaller than 1 for narrow NWs.

Authors:
 [1];  [1];  [1]
  1. Colorado School of Mines, Golden, CO (United States)
Publication Date:
Research Org.:
Colorado School of Mines, Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535795
Alternate Identifier(s):
OSTI ID: 1333030
Grant/Contract Number:  
SC0006433
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics

Citation Formats

Wang, Xinquan, Dvorac, Marc, and Wu, Zhigang. Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials. United States: N. p., 2016. Web. doi:10.1103/physrevb.94.195429.
Wang, Xinquan, Dvorac, Marc, & Wu, Zhigang. Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials. United States. https://doi.org/10.1103/physrevb.94.195429
Wang, Xinquan, Dvorac, Marc, and Wu, Zhigang. 2016. "Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials". United States. https://doi.org/10.1103/physrevb.94.195429. https://www.osti.gov/servlets/purl/1535795.
@article{osti_1535795,
title = {Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials},
author = {Wang, Xinquan and Dvorac, Marc and Wu, Zhigang},
abstractNote = {Hybrid functionals mixing the exact exchange with (semi)local functionals to reinstall the missing derivative discontinuity have been successfully employed to predict band gaps (Eg) in bulk semiconductors. Here we show that traditional hybrid functionals with fixed fractions of exact exchange do not perform significantly better than the most popular semilocal PBE-GGA functional for Eg of semiconductor nanostructures, since their band-gap corrections are essentially size independent. This is because they cannot respond properly to the variation in screening when size changes. They merely predict constant band-gap corrections to the PBE gaps in silicon nanowires (Si NWs) when wire diameter reduces, instead of the dramatic increase predicted by many-body G W calculations. Moreover, these hybrid functionals generate almost identical wave functions compared with PBE for both bulk Si and Si NWs, whose overlaps with corresponding quasiparticle wave functions become much smaller than 1 for narrow NWs.},
doi = {10.1103/physrevb.94.195429},
url = {https://www.osti.gov/biblio/1535795}, journal = {Physical Review B},
issn = {2469-9950},
number = 19,
volume = 94,
place = {United States},
year = {Mon Nov 21 00:00:00 EST 2016},
month = {Mon Nov 21 00:00:00 EST 2016}
}

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