Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional

Sagredo, Francisca; Gant, Stephen E.; Ohad, Guy; Haber, Jonah B.; Filip, Marina R.; Kronik, Leeor; Neaton, Jeffrey B.

doi:10.1103/physrevmaterials.8.105401

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional

Journal Article · Fri Oct 18 00:00:00 EDT 2024 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.8.105401· OSTI ID:2497747

^[1]; Gant, Stephen E. ^[1]; ^[2]; Haber, Jonah B. ^[1]; ^[3]; ^[2]; ^[4]

Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)
Weizmann Institute of Science, Rehovot (Israel)
Univ. of Oxford (United Kingdom)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)

Halide double perovskites are a chemically diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and ab initio many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here, in this study, we apply the WOT-SRSH functional to five halide double perovskites and compare the results with those obtained from other known functionals and previous GW calculations. We also use the approach as a starting point for GW calculations and we compute the band structures and optical absorption spectrum for Cs₂ AgBiBr₆, using both time-dependent DFT and the GW-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: Engineering and Physical Sciences Research Council (EPSRC); Israel Science Foundation (ISF); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2497747

Alternate ID(s):: OSTI ID: 2474493

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (90)

Mixed Valence Perovskite Cs ₂ Au ₂ I ₆ : A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency Debbichi, Lamjed; Lee, Songju; Cho, Hyunyoung Advanced Materials, Vol. 30, Issue 12 https://doi.org/10.1002/adma.201707001	journal	February 2018
Lead-Free Silver-Bismuth Halide Double Perovskite Nanocrystals Yang, Bin; Chen, Junsheng; Yang, Songqiu Angewandte Chemie International Edition, Vol. 57, Issue 19 https://doi.org/10.1002/anie.201800660	journal	March 2018
Small-Band-Gap Halide Double Perovskites Slavney, Adam H.; Leppert, Linn; Saldivar Valdes, Abraham Angewandte Chemie International Edition, Vol. 57, Issue 39 https://doi.org/10.1002/anie.201807421	journal	August 2018
Assessment of the reliability of the Perdew–Burke–Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules Sancho-Garcı́a, J. C.; Brédas, J. L.; Cornil, J. Chemical Physics Letters, Vol. 377, Issue 1-2 https://doi.org/10.1016/S0009-2614(03)01086-8	journal	August 2003
Time-dependent density functional theory within the Tamm–Dancoff approximation Hirata, So; Head-Gordon, Martin Chemical Physics Letters, Vol. 314, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)01149-5	journal	December 1999
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A. Computer Physics Communications, Vol. 183, Issue 6 https://doi.org/10.1016/j.cpc.2011.12.006	journal	June 2012
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
Cs ₂ AgBiX ₆ (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors McClure, Eric T.; Ball, Molly R.; Windl, Wolfgang Chemistry of Materials, Vol. 28, Issue 5 https://doi.org/10.1021/acs.chemmater.5b04231	journal	February 2016
`koopmans`: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals Linscott, Edward B.; Colonna, Nicola; De Gennaro, Riccardo Journal of Chemical Theory and Computation, Vol. 19, Issue 20 https://doi.org/10.1021/acs.jctc.3c00652	journal	August 2023
Chemically Localized Resonant Excitons in Silver–Pnictogen Halide Double Perovskites Biega, Raisa-Ioana; Filip, Marina R.; Leppert, Linn The Journal of Physical Chemistry Letters, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jpclett.0c03579	journal	February 2021
Ultrafast Excited-State Localization in Cs₂AgBiBr₆ Double Perovskite Wright, Adam D.; Buizza, Leonardo R. V.; Savill, Kimberley J. The Journal of Physical Chemistry Letters, Vol. 12, Issue 13 https://doi.org/10.1021/acs.jpclett.1c00653	journal	March 2021
Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals Volonakis, George; Filip, Marina R.; Haghighirad, Amir Abbas The Journal of Physical Chemistry Letters, Vol. 7, Issue 7 https://doi.org/10.1021/acs.jpclett.6b00376	journal	March 2016
Band Gaps of the Lead-Free Halide Double Perovskites Cs ₂ BiAgCl ₆ and Cs ₂ BiAgBr ₆ from Theory and Experiment Filip, Marina R.; Hillman, Samuel; Haghighirad, Amir Abbas The Journal of Physical Chemistry Letters, Vol. 7, Issue 13 https://doi.org/10.1021/acs.jpclett.6b01041	journal	June 2016
Cs ₂ InAgCl ₆ : A New Lead-Free Halide Double Perovskite with Direct Band Gap Volonakis, George; Haghighirad, Amir Abbas; Milot, Rebecca L. The Journal of Physical Chemistry Letters, Vol. 8, Issue 4 https://doi.org/10.1021/acs.jpclett.6b02682	journal	January 2017
Chemical Mapping of Excitons in Halide Double Perovskites Biega, Raisa-Ioana; Chen, Yinan; Filip, Marina R. Nano Letters, Vol. 23, Issue 17 https://doi.org/10.1021/acs.nanolett.3c02285	journal	September 2023
Carrier Diffusion Lengths Exceeding 1 μm Despite Trap-Limited Transport in Halide Double Perovskites Delor, Milan; Slavney, Adam H.; Wolf, Nathan R. ACS Energy Letters, Vol. 5, Issue 5 https://doi.org/10.1021/acsenergylett.0c00414	journal	April 2020
Understanding the Performance-Limiting Factors of Cs ₂ AgBiBr ₆ Double-Perovskite Solar Cells Longo, Giulia; Mahesh, Suhas; Buizza, Leonardo R. V. ACS Energy Letters, Vol. 5, Issue 7 https://doi.org/10.1021/acsenergylett.0c01020	journal	June 2020
Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties Autschbach, Jochen; Srebro, Monika Accounts of Chemical Research, Vol. 47, Issue 8 https://doi.org/10.1021/ar500171t	journal	June 2014
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan Journal of Chemical Theory and Computation, Vol. 8, Issue 5 https://doi.org/10.1021/ct2009363	journal	April 2012
Benchmarking the Starting Points of the GW Approximation for Molecules Bruneval, Fabien; Marques, Miguel A. L. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300835h	journal	December 2012
A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications Slavney, Adam H.; Hu, Te; Lindenberg, Aaron M. Journal of the American Chemical Society, Vol. 138, Issue 7 https://doi.org/10.1021/jacs.5b13294	journal	February 2016
Adiabatic Connection for Kinetics Lynch, Benjamin J.; Fast, Patton L.; Harris, Maegan The Journal of Physical Chemistry A, Vol. 104, Issue 21 https://doi.org/10.1021/jp000497z	journal	June 2000
Curvature and Frontier Orbital Energies in Density Functional Theory Stein, Tamar; Autschbach, Jochen; Govind, Niranjan The Journal of Physical Chemistry Letters, Vol. 3, Issue 24 https://doi.org/10.1021/jz3015937	journal	December 2012
Using Wannier functions to improve solid band gap predictions in density functional theory Ma, Jie; Wang, Lin-Wang Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep24924	journal	April 2016
The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA) ₂ KBiCl ₆ (MA = methylammonium) Wei, Fengxia; Deng, Zeyu; Sun, Shijing Materials Horizons, Vol. 3, Issue 4 https://doi.org/10.1039/C6MH00053C	journal	January 2016
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach Deng, Zeyu; Wei, Fengxia; Sun, Shijing Journal of Materials Chemistry A, Vol. 4, Issue 31 https://doi.org/10.1039/C6TA05817E	journal	January 2016
Designing indirect–direct bandgap transitions in double perovskites Tran, T. Thao; Panella, Jessica R.; Chamorro, Juan R. Materials Horizons, Vol. 4, Issue 4 https://doi.org/10.1039/C7MH00239D	journal	January 2017
Enhanced visible light absorption for lead-free double perovskite Cs ₂ AgSbBr ₆ Wei, Fengxia; Deng, Zeyu; Sun, Shijing Chemical Communications, Vol. 55, Issue 26 https://doi.org/10.1039/C9CC01134J	journal	January 2019
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations Kraisler, Eli; Kronik, Leeor The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4871462	journal	May 2014
Deviations from piecewise linearity in the solid-state limit with approximate density functionals Vlček, Vojtěch; Eisenberg, Helen R.; Steinle-Neumann, Gerd The Journal of Chemical Physics, Vol. 142, Issue 3 https://doi.org/10.1063/1.4905236	journal	January 2015
Perspective: Fundamental aspects of time-dependent density functional theory Maitra, Neepa T. The Journal of Chemical Physics, Vol. 144, Issue 22 https://doi.org/10.1063/1.4953039	journal	June 2016
Q uantum ESPRESSO toward the exascale Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005082	journal	April 2020
Understanding band gaps of solids in generalized Kohn–Sham theory Perdew, John P.; Yang, Weitao; Burke, Kieron Proceedings of the National Academy of Sciences, Vol. 114, Issue 11 https://doi.org/10.1073/pnas.1621352114	journal	March 2017
The geometric blueprint of perovskites Filip, Marina R.; Giustino, Feliciano Proceedings of the National Academy of Sciences, Vol. 115, Issue 21 https://doi.org/10.1073/pnas.1719179115	journal	May 2018
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional Wing, Dahvyd; Ohad, Guy; Haber, Jonah B. Proceedings of the National Academy of Sciences, Vol. 118, Issue 34 https://doi.org/10.1073/pnas.2104556118	journal	August 2021
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg New Journal of Physics, Vol. 7 https://doi.org/10.1088/1367-2630/7/1/126	journal	January 2005
Intensity of Optical Absorption by Excitons Elliott, R. J. Physical Review, Vol. 108, Issue 6 https://doi.org/10.1103/PhysRev.108.1384	journal	December 1957
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
The Structure of Electronic Excitation Levels in Insulating Crystals Wannier, Gregory H. Physical Review, Vol. 52, Issue 3 https://doi.org/10.1103/PhysRev.52.191	journal	August 1937
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
GW self-energy calculations of carrier-induced band-gap narrowing in n -type silicon Oschlies, A.; Godby, R. W.; Needs, R. J. Physical Review B, Vol. 51, Issue 3 https://doi.org/10.1103/PhysRevB.51.1527	journal	January 1995
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000
Quasiparticle band structure of ZnS and ZnSe Luo, Weidong; Ismail-Beigi, Sohrab; Cohen, Marvin L. Physical Review B, Vol. 66, Issue 19 https://doi.org/10.1103/PhysRevB.66.195215	journal	November 2002
Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals Gavartin, Jacob L.; Sushko, Peter V.; Shluger, Alexander L. Physical Review B, Vol. 67, Issue 3 https://doi.org/10.1103/PhysRevB.67.035108	journal	January 2003
Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation Tiago, Murilo L.; Ismail-Beigi, Sohrab; Louie, Steven G. Physical Review B, Vol. 69, Issue 12 https://doi.org/10.1103/PhysRevB.69.125212	journal	March 2004
Electronic structure of II B − VI semiconductors in the GW approximation Fleszar, A.; Hanke, W. Physical Review B, Vol. 71, Issue 4 https://doi.org/10.1103/PhysRevB.71.045207	journal	January 2005
Quasiparticle band structure based on a generalized Kohn-Sham scheme Fuchs, F.; Furthmüller, J.; Bechstedt, F. Physical Review B, Vol. 76, Issue 11 https://doi.org/10.1103/PhysRevB.76.115109	journal	September 2007
Group-V impurities in SnO 2 from first-principles calculations Varley, J. B.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevB.81.245216	journal	June 2010
Koopmans’ condition for density-functional theory Dabo, Ismaila; Ferretti, Andrea; Poilvert, Nicolas Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115121	journal	September 2010
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional Refaely-Abramson, Sivan; Baer, Roi; Kronik, Leeor Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075144	journal	August 2011
Coulomb-hole summations and energies for G W calculations with limited number of empty orbitals: A modified static remainder approach Deslippe, Jack; Samsonidze, Georgy; Jain, Manish Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165124	journal	April 2013
Direct calculation of exciton binding energies with time-dependent density-functional theory Yang, Zeng-hui; Ullrich, Carsten A. Physical Review B, Vol. 87, Issue 19 https://doi.org/10.1103/PhysRevB.87.195204	journal	May 2013
Gap renormalization of molecular crystals from density-functional theory Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Jain, Manish Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.081204	journal	August 2013
Role of the plasmon-pole model in the G W approximation Larson, Paul; Dvorak, Marc; Wu, Zhigang Physical Review B, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevB.88.125205	journal	September 2013
Exchange-correlation potentials with proper discontinuities for physically meaningful Kohn-Sham eigenvalues and band structures Görling, Andreas Physical Review B, Vol. 91, Issue 24 https://doi.org/10.1103/PhysRevB.91.245120	journal	June 2015
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory Refaely-Abramson, Sivan; Jain, Manish; Sharifzadeh, Sahar Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.081204	journal	August 2015
Automation methodologies and large-scale validation for G W : Towards high-throughput G W calculations van Setten, M. J.; Giantomassi, M.; Gonze, X. Physical Review B, Vol. 96, Issue 15 https://doi.org/10.1103/PhysRevB.96.155207	journal	October 2017
Nonempirical hybrid functionals for band gaps and polaronic distortions in solids Miceli, Giacomo; Chen, Wei; Reshetnyak, Igor Physical Review B, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevB.97.121112	journal	March 2018
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Stein, Tamar; Eisenberg, Helen; Kronik, Leeor Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.266802	journal	December 2010
Machine Learning Energies of 2 Million Elpasolite ( A B C 2 D 6 ) Crystals Faber, Felix A.; Lindmaa, Alexander; von Lilienfeld, O. Anatole Physical Review Letters, Vol. 117, Issue 13 https://doi.org/10.1103/PhysRevLett.117.135502	journal	September 2016
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Perdew, John P.; Levy, Mel Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1884	journal	November 1983
Density-Functional Theory of the Energy Gap Sham, L. J.; Schlüter, M. Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1888	journal	November 1983
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Metal-insulator transition in Kohn-Sham theory and quasiparticle theory Godby, R. W.; Needs, R. J. Physical Review Letters, Vol. 62, Issue 10 https://doi.org/10.1103/PhysRevLett.62.1169	journal	March 1989
Quasiparticle Band Structure of CdS Rohlfing, Michael; Krüger, Peter; Pollmann, Johannes Physical Review Letters, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevLett.75.3489	journal	November 1995
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors Albrecht, Stefan; Reining, Lucia; Del Sole, Rodolfo Physical Review Letters, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevLett.80.4510	journal	May 1998
Comprehensive modeling of the band gap and absorption spectrum of BiVO 4 Wiktor, Julia; Reshetnyak, Igor; Ambrosio, Francesco Physical Review Materials, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevMaterials.1.022401	journal	July 2017
Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators Chen, Wei; Miceli, Giacomo; Rignanese, Gian-Marco Physical Review Materials, Vol. 2, Issue 7 https://doi.org/10.1103/PhysRevMaterials.2.073803	journal	July 2018
Dielectric-dependent hybrid functionals for heterogeneous materials Zheng, Huihuo; Govoni, Marco; Galli, Giulia Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/PhysRevMaterials.3.073803	journal	July 2019
Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent G W Leppert, Linn; Rangel, Tonatiuh; Neaton, Jeffrey B. Physical Review Materials, Vol. 3, Issue 10 https://doi.org/10.1103/PhysRevMaterials.3.103803	journal	October 2019
Optimally tuned starting point for single-shotGWcalculations of solids Gant, Stephen E.; Haber, Jonah B.; Filip, Marina R. Physical Review Materials, Vol. 6, Issue 5 https://doi.org/10.1103/PhysRevMaterials.6.053802	journal	May 2022
Band gaps of halide perovskites from a Wannier-localized optimally tuned screened range-separated hybrid functional Ohad, Guy; Wing, Dahvyd; Gant, Stephen E. Physical Review Materials, Vol. 6, Issue 10 https://doi.org/10.1103/PhysRevMaterials.6.104606	journal	October 2022
Right band gaps for the right reason at low computational cost with a meta-GGA Lebeda, Timo; Aschebrock, Thilo; Sun, Jianwei Physical Review Materials, Vol. 7, Issue 9 https://doi.org/10.1103/PhysRevMaterials.7.093803	journal	September 2023
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals Ohad, Guy; Gant, Stephen E.; Wing, Dahvyd Physical Review Materials, Vol. 7, Issue 12 https://doi.org/10.1103/PhysRevMaterials.7.123803	journal	December 2023
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals Tal, Alexey; Liu, Peitao; Kresse, Georg Physical Review Research, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevResearch.2.032019	journal	July 2020
Exact Generalized Kohn-Sham Theory for Hybrid Functionals Garrick, Rachel; Natan, Amir; Gould, Tim Physical Review X, Vol. 10, Issue 2 https://doi.org/10.1103/PhysRevX.10.021040	journal	May 2020
Koopmans-Compliant Spectral Functionals for Extended Systems Nguyen, Ngoc Linh; Colonna, Nicola; Ferretti, Andrea Physical Review X, Vol. 8, Issue 2 https://doi.org/10.1103/PhysRevX.8.021051	journal	May 2018

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