Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.
Explore this paper's citation graph
Summary
HSE is a fast and accurate alternative to established density functionals, especially for solid state calculations, and correctly predicts semiconducting behavior in systems where pure functionals erroneously predict a metal, such as, for instance, Ge.
- Type
- article
- Published
- 2005-10-28
- Cited by
- 1,789
- References
- 60
- OpenAlex
- https://openalex.org/W2049681700
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:23658486
Keywords
Hybrid functional, Density functional theory, Band gap, Coulomb, Lattice (music)
References
- Elementary Excitations In Solids
- Band theory and Mott insulators: Hubbard U instead of Stoner I.
- Generalized Kohn-Sham schemes and the band-gap problem.
- Interaction of localized electronic states with the conduction band: band anticrossing in II-VI semiconductor ternaries
- Generalized Gradient Approximation Made Simple.
- Temperature-dependent optical band gap of the metastable zinc-blende structure beta -GaN.
- A New Mixing of Hartree-Fock and Local Density-Functional Theories
- Density-functional theory and NiO photoemission spectra.
- The energy gap ? of ? epitaxial layers as a function of composition and temperature
- High-pressure phase transitions in CaTe and SrTe.
- Structural phase transformations and the equations of state of calcium chalcogenides at high pressure.
- Good semiconductor band gaps with a modified local-density approximation.
- A long-range correction scheme for generalized-gradient-approximation exchange functionals
- Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators.
- Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
- Tests of a ladder of density functionals for bulk solids and surfaces
- Universal Gaussian basis set for accurate ab initio /P relat ivistic Dirac-Fock calculations.
- DIRECT AND INDIRECT TRANSITIONS IN THE REGION OF THE BAND GAP USING ELECTRON-ENERGY-LOSS SPECTROSCOPY
- Toward reliable density functional methods without adjustable parameters: The PBE0 model
- Structures and electronic properties of platinum nitride by density functional theory
Cited by
- Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
- Local Exchange Potentials in Density Functional Theory
- Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].
- Difluorophosphorane-Flattened Phosphorene through Difluorination.
- The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculations.
- Status in calculating electronic excited states in transition metal oxides from first principles.
- Scandium Nitride Thin Films for Thermoelectrics
- Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions
- Small hole polaron in CdTe: Cd-vacancy revisited
- Design of Transition-Metal Nitride Thin Films for Thermoelectrics
- Computational studies of magnetite Fe₃O₄ and related spinel-structured materials
- On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: H2 in Pt nanocontacts revisited.
- Mechanistic insight into the water photooxidation on pure and sulfur-doped g-C3N4 photocatalysts from DFT calculations with dispersion corrections
- Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory
- Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material
- Half-Metallic Ferromagnetic Property Related to Spintronic Applications in 3d (V, Cr, and Mn)-Doped GaP DMSs
- The role of van der Waals interactions and nuclear quantum effects in soft layered materials
- Semiconducting Graphene on Silicon from First-Principles Calculations.
- Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of triaqua(1,10-phenanthroline-2,9-dicarboxylato)manganese(II) dihydrate: A combined experimental and theoretical study
- Computational Studies of Compressed Diborane and Engineered Narrow-Gap Semiconductors
Related papers
- Density functional theory study of the electronic structure of fluorite Cu2Se
- Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation
- Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional.
- Proper gaussian basis sets for density functional studies of water dimers and trimers.
- Description of core excitations by time‐dependent density functional theory with local density approximation, generalized gradient approximation, meta‐generalized gradient approximation, and hybrid functionals
- First-principles study of Fe-based superconductors: A comparison of screened hybrid functional with gradient corrected functional
- LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2
- Screened exchange density functional applied to solids
- Electronic structure properties of UO2 as a Mott insulator