The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

Francisca Sagredo; María Camarasa-Gómez; Francesco Ricci; Aurélie Champagne; Leeor Kronik; Jeffrey B. Neaton

doi:10.1021/acs.jctc.5c00160

The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

Francisca Sagredo, María Camarasa-Gómez, Francesco Ricci, Aurélie Champagne, Leeor Kronik, Jeffrey B. Neaton

Department of Molecular Chemistry and Materials Science Perlman

Weizmann Institute of Science

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

Abstract

Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.

Original language	English
Pages (from-to)	5009-5015
Number of pages	7
Journal	Journal of Chemical Theory and Computation
Volume	21
Issue number	10
DOIs	https://doi.org/10.1021/acs.jctc.5c00160
State	Published Online - 8 May 2025

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/acs.jctc.5c00160

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title = "The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces",

abstract = "Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.",

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doi = "10.1021/acs.jctc.5c00160",

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AU - Sagredo, Francisca

AU - Camarasa-Gómez, María

AU - Ricci, Francesco

AU - Champagne, Aurélie

AU - Kronik, Leeor

AU - Neaton, Jeffrey B.

PY - 2025/5/8

Y1 - 2025/5/8

N2 - Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.

AB - Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.

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U2 - 10.1021/acs.jctc.5c00160

DO - 10.1021/acs.jctc.5c00160

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JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 10

ER -

The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

Abstract

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