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Title: Erratum: First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces [Phys. Rev. Lett. 113 , 176802 (2014)]

Abstract

While extending our approach in our Letter to calculate energy level alignment at aqueous TiO 2 interfaces, we discovered two problems with our application of the GW methodology. Briefly, in our approach, we used a DFT + U approach for the underlying structure determination and as an input to the GW calculations. Then, GW calculations were carried out at the full-frequency spectrum-self-consistent level. All calculations were performed with the projector augmented wave (PAW) method as it is implemented in VASP. The specific semiconductors considered were GaN and ZnO. The first problem was caused by improper handling of the U parameter when initializing the follow-up GW calculations, leading to a final calculated band gap for GaN and ZnO that was too large. Second, we used an older set of pseudopotentials for the PAW method. In a paper that was published while our original manuscript was under review [1], the impact of the completeness of the partial waves representing empty states in the PAW method was analyzed, showing significant issues with the convergence of the GW results for certain materials, particularly ZnO. Specifically, those issues included use of PAW pseudopotentials that deviate too much from norm conservation, an unduly restricted basis setmore » size that constrains the number of empty states available, and use of a small cutoff for the dielectric matrix size that can result in a false convergence with respect to the number of empty states included. Our GW calculations for GaN and ZnO were affected by these problems.« less

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1526620
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 118; Journal Issue: 21; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Kharche, Neerav, Muckerman, James T., and Hybertsen, Mark S. Erratum: First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces [Phys. Rev. Lett. 113 , 176802 (2014)]. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.118.219902.
Kharche, Neerav, Muckerman, James T., & Hybertsen, Mark S. Erratum: First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces [Phys. Rev. Lett. 113 , 176802 (2014)]. United States. doi:10.1103/PhysRevLett.118.219902.
Kharche, Neerav, Muckerman, James T., and Hybertsen, Mark S. Mon . "Erratum: First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces [Phys. Rev. Lett. 113 , 176802 (2014)]". United States. doi:10.1103/PhysRevLett.118.219902. https://www.osti.gov/servlets/purl/1526620.
@article{osti_1526620,
title = {Erratum: First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces [Phys. Rev. Lett. 113 , 176802 (2014)]},
author = {Kharche, Neerav and Muckerman, James T. and Hybertsen, Mark S.},
abstractNote = {While extending our approach in our Letter to calculate energy level alignment at aqueous TiO2 interfaces, we discovered two problems with our application of the GW methodology. Briefly, in our approach, we used a DFT + U approach for the underlying structure determination and as an input to the GW calculations. Then, GW calculations were carried out at the full-frequency spectrum-self-consistent level. All calculations were performed with the projector augmented wave (PAW) method as it is implemented in VASP. The specific semiconductors considered were GaN and ZnO. The first problem was caused by improper handling of the U parameter when initializing the follow-up GW calculations, leading to a final calculated band gap for GaN and ZnO that was too large. Second, we used an older set of pseudopotentials for the PAW method. In a paper that was published while our original manuscript was under review [1], the impact of the completeness of the partial waves representing empty states in the PAW method was analyzed, showing significant issues with the convergence of the GW results for certain materials, particularly ZnO. Specifically, those issues included use of PAW pseudopotentials that deviate too much from norm conservation, an unduly restricted basis set size that constrains the number of empty states available, and use of a small cutoff for the dielectric matrix size that can result in a false convergence with respect to the number of empty states included. Our GW calculations for GaN and ZnO were affected by these problems.},
doi = {10.1103/PhysRevLett.118.219902},
journal = {Physical Review Letters},
number = 21,
volume = 118,
place = {United States},
year = {2017},
month = {5}
}

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