Optimization of a hybrid exchange-correlation functional for silicon carbides

Takuji Oda; Yanwen Zhang; William J. Weber

doi:10.1016/j.cplett.2013.06.030

Optimization of a hybrid exchange-correlation functional for silicon carbides

Takuji Oda
, Yanwen Zhang
, William J. Weber

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 Å^-1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.

Original language	English
Pages (from-to)	58-63
Number of pages	6
Journal	Chemical Physics Letters
Volume	579
DOIs	https://doi.org/10.1016/j.cplett.2013.06.030
State	Published - Jul 30 2013
Externally published	Yes

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10.1016/j.cplett.2013.06.030

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title = "Optimization of a hybrid exchange-correlation functional for silicon carbides",

abstract = "A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 {\AA}-1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.",

author = "Takuji Oda and Yanwen Zhang and Weber, \{William J.\}",

note = "Funding Information: This Letter was supported by the Joint Institute for Advanced Materials (T.O.) and by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division (Y.Z. and W.J.W.). The theoretical calculations were performed using the supercomputer resources at the National Energy Research Scientific Computing Center located at the Lawrence Berkeley National Laboratory. ",

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doi = "10.1016/j.cplett.2013.06.030",

language = "English",

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pages = "58--63",

journal = "Chemical Physics Letters",

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T1 - Optimization of a hybrid exchange-correlation functional for silicon carbides

AU - Oda, Takuji

AU - Zhang, Yanwen

AU - Weber, William J.

N1 - Funding Information: This Letter was supported by the Joint Institute for Advanced Materials (T.O.) and by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division (Y.Z. and W.J.W.). The theoretical calculations were performed using the supercomputer resources at the National Energy Research Scientific Computing Center located at the Lawrence Berkeley National Laboratory.

PY - 2013/7/30

Y1 - 2013/7/30

N2 - A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 Å-1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.

AB - A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 Å-1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.

UR - https://www.scopus.com/pages/publications/84880332638

U2 - 10.1016/j.cplett.2013.06.030

DO - 10.1016/j.cplett.2013.06.030

M3 - Article

AN - SCOPUS:84880332638

SN - 0009-2614

VL - 579

SP - 58

EP - 63

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Optimization of a hybrid exchange-correlation functional for silicon carbides

Abstract

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