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Predicting Band Gaps with Hybrid Density Functionals
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Accurate Treatment of Solids with the HSE Screened Hybrid
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Accurate treatment of solids with the HSE screened hybrid
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Resolution of the Band Gap Prediction Problem for Materials Design
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Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?
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On choosing the best density functional approximation
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Hybrid functionals based on a screened Coulomb potential
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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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Why does the B3LYP hybrid functional fail for metals?
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The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals
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Can short-range hybrids describe long-range-dependent properties?
inferredcites →https://doi.org/10.1063/1.4722993openalex-snapshot
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
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Understanding band gaps of solids in generalized Kohn–Sham theory
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Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
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Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO
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Density-based mixing parameter for hybrid functionals
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Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
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Self-consistent hybrid functional for condensed systems
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Nonempirical range-separated hybrid functionals for solids and molecules
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Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional G0W0 Approach
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Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
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inferred← citeshttps://doi.org/10.1016/j.matchemphys.2023.127754openalex-snapshot
Large optical anisotropy in quasi-one-dimensional tantalum thallium chalcogenides TaTlX3 (X = S, Se): A first-principles investigation
inferred← citeshttps://doi.org/10.1016/j.materresbull.2026.114317openalex-snapshot
Thermal transport and photothermal conversion in perovskite quantum dot-based nanofluids: Insights from materials design to computational modeling
inferred← citeshttps://doi.org/10.1016/j.matt.2020.04.016openalex-snapshot
Crystal Site Feature Embedding Enables Exploration of Large Chemical Spaces
inferred← citeshttps://doi.org/10.1016/j.micrna.2022.207334openalex-snapshot
Comparative analysis of strain engineering on the electronic properties of homogenous and heterostructure bilayers of MoX2 (X = S, Se, Te)
inferred← citeshttps://doi.org/10.1016/j.microrel.2022.114801openalex-snapshot
Ab initio investigations in amorphous silicon dioxide: Proposing a multi-state defect model for electron and hole capture
inferred← citeshttps://doi.org/10.1016/j.mseb.2022.115740openalex-snapshot
Penta-silicon carbide: A theoretical investigation
inferred← citeshttps://doi.org/10.1016/j.mseb.2025.118504openalex-snapshot
First-principles discovery of half-metallicity in lead-free CsBCl 3 (B = Ti, V, Cr) halide perovskites for spintronic and spin-dependent applications
inferred← citeshttps://doi.org/10.1016/j.mssp.2022.106575openalex-snapshot
First-principles insights into Cs/NF3 co-activation effects on near-infrared In0.53Ga0.47As (0 0 1) surface
inferred← citeshttps://doi.org/10.1016/j.mssp.2022.106920openalex-snapshot
First-principles study of anti-perovskites Ca4Pn2O (Pn = As, Sb, Bi) as a potential optical material
inferred← citeshttps://doi.org/10.1016/j.mssp.2022.107009openalex-snapshot
New room-temperature 2D hexagonal topological insulator OsC: First Principle Calculations
inferred← citeshttps://doi.org/10.1016/j.mssp.2023.107449openalex-snapshot
Discerning the crystal structure and engineering the optoelectronic properties through substitution of divalent cations (M= Zn, N = Ge) in C3H3MNI3 for solar cell applications
inferred← citeshttps://doi.org/10.1016/j.mssp.2025.109318openalex-snapshot
SnSb monolayer: A promising 2D candidate for high sensitivity NO 2 gas sensing
inferred← citeshttps://doi.org/10.1016/j.mtchem.2025.102611openalex-snapshot
Exploration of electronic structure and photocatalytic behavior in a GeSe/PtO2 two-dimensional heterojunction via first-principles analysis
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2022.103607openalex-snapshot
First-principles study of electronic, cohesive and elastic properties of silica polymorphs
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2022.104630openalex-snapshot
Accurate band gap prediction based on an interpretable Δ-machine learning
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2023.106299openalex-snapshot
Constructing a link between multivariate titanium-based semiconductor band gaps and chemical formulae based on machine learning
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2023.106503openalex-snapshot
Computational and Experimental Study on Undoped and Er-Doped Lithium Tantalate Nanofluorescent Probes
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.109629openalex-snapshot
Modulated bandgap and gas adsorption behavior on two-dimensional SrAl2S4 monolayer: Potential applications for photovoltaic and energy storage
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.110717openalex-snapshot
Enhancing predictions of experimental band gap using machine learning and knowledge transfer
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2025.112047openalex-snapshot
Erbium and praseodymium doped lithium tantalate electronic structure and metal-oxygen bonding analyses
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2025.113524openalex-snapshot
First-principles study on structural, electronic, optical and photovoltaic properties of Sc2C-based Janus MXenes for solar cell applications
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2026.115094openalex-snapshot
Enhanced structural, mechanical, thermodynamic, and optoelectronic properties by potassium substitution on the halide double perovskites Rb3-xKxInI6 (x = 0, 1, 2, and 3)
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2026.115793openalex-snapshot
First-principles investigation of structural, mechanical, electronic, and optical properties of AgCdX3 (X=F, Cl, Br, and I) halide perovskites for optoelectronic applications
inferred← citeshttps://doi.org/10.1016/j.mtla.2026.102863openalex-snapshot
Unveiling the crystal structure and thermoelectric properties of FeIn2(Se,Te)4 chalcogenides
inferred← citeshttps://doi.org/10.1016/j.mtphys.2022.100804openalex-snapshot
In situ Sr2+ ions diffusion synthesis SrTiO3-δ quantum dots on TiO2-δ nanorods with efficient interfacial electron transfer for deeply NO oxidation removal
inferred← citeshttps://doi.org/10.1016/j.mtphys.2026.102226openalex-snapshot
From fidelity to modelability: Advancing electronic band gap prediction of materials with AI diagnostics
inferred← citeshttps://doi.org/10.1016/j.nanoen.2026.112487openalex-snapshot
Stabilizing Li- and Mn-rich layered cathodes through oxygen-redox-coupled interphase transformation
inferred← citeshttps://doi.org/10.1016/j.nima.2021.165047openalex-snapshot
Crystal growth, density functional theory, and scintillation properties of Tl3LnCl6:Ce3+ and TlLn2Cl7:Ce3+ (Ln = Y, Gd)
inferred← citeshttps://doi.org/10.1016/j.omx.2020.100066openalex-snapshot
(INVITED) First-principles calculations of quantum transitions at local centers
inferred← citeshttps://doi.org/10.1016/j.optmat.2019.02.006openalex-snapshot
Electronic structure of AB'B''O6-type (A = Ca, Sr, Ba; B' = Mg, Zn; B'' = Mo, W) double perovskite oxides
inferred← citeshttps://doi.org/10.1016/j.physb.2025.417191openalex-snapshot
Strain-induced modulation of electronic, optical, and transport properties in PtX 2 (X=S, Se) monolayers
inferred← citeshttps://doi.org/10.1016/j.physb.2025.417559openalex-snapshot
Strain driven modulations in electronic, optical properties and photovoltaic efficiencies of 2D AH (A = Si, Ge) monolayers: An account from first-principles study
inferred← citeshttps://doi.org/10.1016/j.physb.2025.418175openalex-snapshot
Comprehensive study of pressure-dependent properties and charge transport layer Compatibility coupled with machine learning-based PV optimization in Mg3SbX3 (X = F, Cl) perovskites
inferred← citeshttps://doi.org/10.1016/j.physe.2025.116248openalex-snapshot
Electronic characteristics of diamanes and diamane-based heterojunctions
inferred← citeshttps://doi.org/10.1016/j.polymer.2019.122048openalex-snapshot
CarNit4 – A new polymeric energetic material based on poly(1,5-tetrazolediyl)
inferred← citeshttps://doi.org/10.1016/j.rio.2025.100925openalex-snapshot
Electronic, optoelectronic, photophysical, and NLO properties analysis of the photochromic 1,2-bis(2-methyl-5-phenylthien-3-yl)cyclopentene (DAE) based on the pyromelllitic diimide (PMDI): DFT investigation
inferred← citeshttps://doi.org/10.1016/j.solener.2022.03.023openalex-snapshot
First principles approach to solar energy conversion efficiency of semiconductor heterojunctions
inferred← citeshttps://doi.org/10.1016/j.solidstatesciences.2021.106608openalex-snapshot
Density functional study of electronic and optical properties of quasi-one-dimensional metal tin sulfides MSnS 3 ( M = Hf , Zr )
inferred← citeshttps://doi.org/10.1016/j.solidstatesciences.2023.107160openalex-snapshot
Prediction of new stable crystal structures for ternary ErAgTe2 and YAgTe2 semiconductors: Ab initio study
inferred← citeshttps://doi.org/10.1016/j.spmi.2021.106966openalex-snapshot
Electronic and mechanical properties of two-dimensional hybridized CuO–FeO superlattice: A first principles study
inferred← citeshttps://doi.org/10.1016/j.ssc.2024.115699openalex-snapshot
Revealing the remarkably improved structural, phonon, elastic, optoelectronic and thermoelectric properties of TlXF3(X = Ca, Cd) for energy applications using first-principles approach with hybrid and range-separated hybrid functionals
inferred← citeshttps://doi.org/10.1016/j.surfin.2025.106401openalex-snapshot
Unveiling migration mechanisms of Mg and Sc atoms at ScAlMgO4-GaN interfaces
inferred← citeshttps://doi.org/10.1016/j.surfin.2025.107648openalex-snapshot
Tailoring electronic and optical properties in MoSSe/WSTe van der waals heterostructures for high-efficiency photonic devices: A first-principle study
inferred← citeshttps://doi.org/10.1016/j.surfin.2025.107772openalex-snapshot
Strain-modulated photocatalytic hydrogen production and storage capacity analysis of Li2S monolayer: A DFT approach
inferred← citeshttps://doi.org/10.1016/j.susc.2019.121511openalex-snapshot
First-principles study of electron trapping by intrinsic surface states on β-Si3N4 (0001)
inferred← citeshttps://doi.org/10.1016/j.vacuum.2023.112757openalex-snapshot
Theoretical exploration of promising optoelectronic two-dimensional materials MSi2N4 (M=Cr, Mo, W)
inferred← citeshttps://doi.org/10.1016/j.xcrp.2024.102013openalex-snapshot
Sub-volt conversion of activated biochar and water for H2 production near equilibrium via biochar-assisted water electrolysis
inferred← citeshttps://doi.org/10.1017/9781108555586openalex-snapshot
Electronic structure basic theory and practical methods
inferred← citeshttps://doi.org/10.1017/9781108555586.006openalex-snapshot
Periodic Solids and Electron Bands
inferred← citeshttps://doi.org/10.1017/9781108555586.007openalex-snapshot
Uniform Electron Gas and sp-Bonded Metals
inferred← citeshttps://doi.org/10.1017/9781108555586.008openalex-snapshot
Density Functional Theory: Foundations
inferred← citeshttps://doi.org/10.1017/9781108555586.009openalex-snapshot
The Kohn–Sham Auxiliary System
inferred← citeshttps://doi.org/10.1017/9781108555586.010openalex-snapshot
Functionals for Exchange and Correlation I
inferred← citeshttps://doi.org/10.1017/9781108555586.011openalex-snapshot
Functionals for Exchange and Correlation II
inferred← citeshttps://doi.org/10.1017/9781108555586.012openalex-snapshot
Electronic Structure of Atoms
inferred← citeshttps://doi.org/10.1017/9781108555586.015openalex-snapshot
Plane Waves and Grids: Basics
inferred← citeshttps://doi.org/10.1017/9781108555586.016openalex-snapshot
Plane Waves and Real-Space Methods: Full Calculations
inferred← citeshttps://doi.org/10.1017/9781108555586.017openalex-snapshot
Localized Orbitals: Tight-Binding
inferred← citeshttps://doi.org/10.1017/9781108555586.018openalex-snapshot
Localized Orbitals: Full Calculations
inferred← citeshttps://doi.org/10.1017/9781108555586.019openalex-snapshot
Augmented Functions: APW, KKR, MTO
inferred← citeshttps://doi.org/10.1017/9781108555586.020openalex-snapshot
Augmented Functions: Linear Methods
inferred← citeshttps://doi.org/10.1017/9781108555586.021openalex-snapshot
Locality and Linear-Scaling O(N) Methods
inferred← citeshttps://doi.org/10.1017/9781108555586.022openalex-snapshot
Quantum Molecular Dynamics (QMD)
inferred← citeshttps://doi.org/10.1017/9781108555586.023openalex-snapshot
Response Functions: Phonons and Magnons
inferred← citeshttps://doi.org/10.1017/9781108555586.024openalex-snapshot
Excitation Spectra and Optical Properties
inferred← citeshttps://doi.org/10.1017/9781108555586.025openalex-snapshot
Surfaces, Interfaces, and Lower-Dimensional Systems
inferred← citeshttps://doi.org/10.1017/9781108555586.027openalex-snapshot
Polarization, Localization, and Berry Phases
inferred← citeshttps://doi.org/10.1017/9781108555586.028openalex-snapshot
Topology of the Electronic Structure of a Crystal: Introduction
inferred← citeshttps://doi.org/10.1017/9781108555586.029openalex-snapshot
Two-Band Models: Berry Phase, Winding, and Topology
inferred← citeshttps://doi.org/10.1017/9781108555586.030openalex-snapshot
Topological Insulators I: Two Dimensions
inferred← citeshttps://doi.org/10.1017/9781108555586.031openalex-snapshot
Topological Insulators II: Three Dimensions
inferred← citeshttps://doi.org/10.1017/9781108555586.035openalex-snapshot
Perturbation Theory, Response Functions, and Green’s Functions
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