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

Wang, Xinquan; Dvorac, Marc; Wu, Zhigang

doi:10.1103/physrevb.94.195429

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

Journal Article · Mon Nov 21 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.94.195429· OSTI ID:1535795

Wang, Xinquan ^[1]; Dvorac, Marc ^[1]; Wu, Zhigang ^[1]

Colorado School of Mines, Golden, CO (United States)

Hybrid functionals mixing the exact exchange with (semi)local functionals to reinstall the missing derivative discontinuity have been successfully employed to predict band gaps (E_g) 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 E_g 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.

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Research Organization:: Colorado School of Mines, Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0006433

OSTI ID:: 1535795

Alternate ID(s):: OSTI ID: 1333030

Journal Information:: Physical Review B, Vol. 94, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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