Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

Guy Ohad; Stephen E. Gant; Dahvyd Wing; Jonah B. Haber; María Camarasa-Gómez; Francisca Sagredo; Marina R. Filip; Jeffrey B. Neaton; Leeor Kronik

doi:10.1103/PhysRevMaterials.7.123803

Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

Guy Ohad, Stephen E. Gant, Dahvyd Wing, Jonah B. Haber, María Camarasa-Gómez, Francisca Sagredo, Marina R. Filip, Jeffrey B. Neaton, Leeor Kronik

Department of Molecular Chemistry and Materials Science Perlman

Weizmann Institute of Science

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

Abstract

Using both time-dependent density functional theory (TDDFT) and the "single-shot"GW plus Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, optimally tuned, screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and GW-BSE results and experiment, with a mean absolute error smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods.

Original language	English
Article number	123803
Number of pages	15
Journal	Physical Review Materials
Volume	7
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevMaterials.7.123803
State	Published - Dec 2023

All Science Journal Classification (ASJC) codes

General Materials Science
Physics and Astronomy (miscellaneous)

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10.1103/PhysRevMaterials.7.123803

https://arxiv.org/abs/2309.02117License: Other

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Ohad, G., Gant, S. E., Wing, D., Haber, J. B., Camarasa-Gómez, M., Sagredo, F., Filip, M. R., Neaton, J. B., & Kronik, L. (2023). Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals. Physical Review Materials, 7(12), Article 123803. https://doi.org/10.1103/PhysRevMaterials.7.123803

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title = "Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals",

abstract = "Using both time-dependent density functional theory (TDDFT) and the {"}single-shot{"}GW plus Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, optimally tuned, screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and GW-BSE results and experiment, with a mean absolute error smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods.",

author = "Guy Ohad and Gant, {Stephen E.} and Dahvyd Wing and Haber, {Jonah B.} and Mar{\'i}a Camarasa-G{\'o}mez and Francisca Sagredo and Filip, {Marina R.} and Neaton, {Jeffrey B.} and Leeor Kronik",

note = "Publisher Copyright: {\textcopyright} 2023 American Physical Society.",

year = "2023",

month = dec,

doi = "10.1103/PhysRevMaterials.7.123803",

language = "الإنجليزيّة",

volume = "7",

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Ohad, G, Gant, SE, Wing, D, Haber, JB, Camarasa-Gómez, M, Sagredo, F, Filip, MR, Neaton, JB & Kronik, L 2023, 'Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals', Physical Review Materials, vol. 7, no. 12, 123803. https://doi.org/10.1103/PhysRevMaterials.7.123803

TY - JOUR

T1 - Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

AU - Ohad, Guy

AU - Gant, Stephen E.

AU - Wing, Dahvyd

AU - Haber, Jonah B.

AU - Camarasa-Gómez, María

AU - Sagredo, Francisca

AU - Filip, Marina R.

AU - Neaton, Jeffrey B.

AU - Kronik, Leeor

PY - 2023/12

Y1 - 2023/12

N2 - Using both time-dependent density functional theory (TDDFT) and the "single-shot"GW plus Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, optimally tuned, screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and GW-BSE results and experiment, with a mean absolute error smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods.

AB - Using both time-dependent density functional theory (TDDFT) and the "single-shot"GW plus Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, optimally tuned, screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and GW-BSE results and experiment, with a mean absolute error smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods.

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U2 - 10.1103/PhysRevMaterials.7.123803

DO - 10.1103/PhysRevMaterials.7.123803

M3 - مقالة

SN - 2475-9953

VL - 7

JO - Physical Review Materials

JF - Physical Review Materials

IS - 12

M1 - 123803

ER -

Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

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