Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.
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Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe-SrTeThe thermal and electrical properties of the promising semiconductor MXene Hf2CO2.Range separation and local hybridization in density functional theoryUnravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)Machine Learning Strategy for Accelerated Design of Polymer Dielectrics.Organic materials database: An open-access online database for data miningScreened hybrid density functionals applied to solids.Challenges in modeling materials properties without experimental input.Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT CalculationsPolymorphic transitions of diborane at sub- and near-megabar pressures.Small hole polaron in CdTe: Cd-vacancy revisited.Layer-dependent electronic properties of phosphorene-like materials and phosphorene-based van der Waals heterostructures.g-B3N3C: a novel two-dimensional graphite-like material.Screened hybrid density functionals for solid-state chemistry and physicsSelf-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization.Properties of the exotic metastable ST12 germanium allotrope.New type of quantum spin Hall insulators in hydrogenated PbSn thin filmsNew concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides.Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.The unexpectedly rich reconstructions of rutile TiO2(011)-(2 × 1) surface and the driving forces behind their formation: an ab initio evolutionary study.Quantum-chemistry descriptors for photosensitizers based on macrocycles.A density functional theory based approach for predicting melting points of ionic liquids.Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space.Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.Electronic structure of aqueous solutions: Bridging the gap between theory and experiments.Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency.On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals.Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment.Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.Franckeite as a naturally occurring van der Waals heterostructureChemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes.Carbon related defects in irradiated silicon revisited.Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction.Hydrogenated bilayer wurtzite SiC nanofilms: a two-dimensional bipolar magnetic semiconductor material.Two-dimensional CdSe nanosheets and their interaction with stabilizing ligands.Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09.Assessing modern GGA functionals for solids.Crystal structure and charge transport properties of poly(arylene-ethynylene) derivatives: a DFT approach.Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance.
P2860
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P2860
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Energy band gaps and lattice p ...... of screened hybrid functional.
@en
Energy band gaps and lattice p ...... of screened hybrid functional.
@nl
type
label
Energy band gaps and lattice p ...... of screened hybrid functional.
@en
Energy band gaps and lattice p ...... of screened hybrid functional.
@nl
prefLabel
Energy band gaps and lattice p ...... of screened hybrid functional.
@en
Energy band gaps and lattice p ...... of screened hybrid functional.
@nl
P2093
P2860
P356
P1476
Energy band gaps and lattice p ...... of screened hybrid functional.
@en
P2093
Gustavo E Scuseria
Jochen Heyd
Richard L Martin
P2860
P304
P356
10.1063/1.2085170
P407
P577
2005-11-01T00:00:00Z