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The Role of Local DFT+U Minima in the First-Principles Modeling of the Metal–Insulator Transition in Vanadium Dioxide

https://doi.org/10.1021/acs.jpca.2c03097

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Progress and Challenges in the Calculation of Electronic Excited States

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Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties

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Experimental study of the electronic and lattice contributions to the VO2 transition

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The two components of the crystallographic transition in VO2

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Structural aspects of the metal-insulator transitions in V0.985Al0.015O2

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Optical and transport properties of high quality crystals of V2O4 near the metallic transition temperature

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Investigation of the metal-to-insulator transition of N-doped VO2(M1) thin films

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Tuning VO2 phase stability by a combined effect of Cr doping and oxygen pressure

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First-principles study of phase-transition temperature and optical properties of alkaline earth metal (Be, Mg, Ca, Sr or Ba)-doped VO2

inferredcites →https://doi.org/10.1016/j.commatsci.2018.01.048openalex-snapshot

Electronic and optical properties of vanadium oxides from first principles

inferredcites →https://doi.org/10.1016/j.commatsci.2018.04.015openalex-snapshot

DFT study of M-doped (M = P, As, Bi) VO2 for thermochromic energy-saving materials

inferredcites →https://doi.org/10.1016/j.cplett.2018.01.048openalex-snapshot

Systematic variation of Fock exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO2

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Energetics, electronic and optical properties of X (X = Si, Ge, Sn, Pb) doped VO2(M) from first-principles calculations

inferredcites →https://doi.org/10.1016/j.joule.2018.06.018openalex-snapshot

Thermochromic VO2 for Energy-Efficient Smart Windows

inferredcites →https://doi.org/10.1016/j.mtchem.2019.03.005openalex-snapshot

Study of VO2 thin film synthesis by atomic layer deposition

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Metal–insulator transition temperature of boron-doped VO2 thin films grown by reactive pulsed laser deposition

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High quality thermochromic VO2 thin films deposited at room temperature by balanced and unbalanced HiPIMS

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Understanding the Phase Transition Evolution Mechanism of Partially M2 Phased VO2 Film by Hydrogen Incorporation

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Mott Switching and Structural Transition in the Metal Phase of VO2 Nanodomain

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Control of the Metal–Insulator Transition in VO2 Epitaxial Film by Modifying Carrier Density

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Heteroepitaxy-Induced Rutile VO2 with Abundantly Exposed (002) Facets for High Lithium Electroactivity

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Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

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An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

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Doping-Based Stabilization of the M2 Phase in Free-Standing VO 2 Nanostructures at Room Temperature

inferredcites →https://doi.org/10.1021/nl501480fopenalex-snapshot

Strain Dynamics of Ultrathin VO 2 Film Grown on TiO 2 (001) and the Associated Phase Transition Modulation

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Gas Sensor Based on Metal−Insulator Transition in VO2 Nanowire Thermistor

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Control of the metal–insulator transition in vanadium dioxide by modifying orbital occupancy

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Recent progress in the phase-transition mechanism and modulation of vanadium dioxide materials

inferredcites →https://doi.org/10.1038/s41598-018-35490-5openalex-snapshot

Understanding of metal-insulator transition in VO2 based on experimental and theoretical investigations of magnetic features

inferredcites →https://doi.org/10.1039/b612489eopenalex-snapshot

Theoretical and experimental determination of the electronic structure of V 2 O 5 , reduced V 2 O 5−x and sodium intercalated NaV 2 O 5

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Occupation matrix control of d- and f-electron localisations using DFT + U

inferredcites →https://doi.org/10.1039/c4tc00778fopenalex-snapshot

The modulation of metal–insulator transition temperature of vanadium dioxide: a density functional theory study

inferredcites →https://doi.org/10.1039/d0cp01929aopenalex-snapshot

Modelling the enthalpy change and transition temperature dependence of the metal–insulator transition in pure and doped vanadium dioxide

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Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

inferredcites →https://doi.org/10.1063/1.4795431openalex-snapshot

Theoretical study on the tungsten-induced reduction of transition temperature and the degradation of optical properties for VO2

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Communication: Hartree-Fock description of excited states of H2

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Electronic structure and insulating gap in epitaxial VO2 polymorphs

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Impact of tungsten doping on the dynamics of the photo-induced insulator-metal phase transition in VO2 thin film investigated by optical pump-terahertz probe spectroscopy

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Q uantum ESPRESSO toward the exascale

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Regulation of phase transition temperature and preparation for doping-VO2 smart thermal control films

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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Advanced capabilities for materials modelling with Q uantum ESPRESSO

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Special points for Brillouin-zone integrations

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Proof that ∂ E ∂ n i = ε in density-functional theory

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Projector augmented-wave method

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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

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Linear response approach to the calculation of the effective interaction parameters in the LDA + U method

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Oxidation energies of transition metal oxides within the GGA + U framework

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DFT + U calculations of the ground state and metastable states of uranium dioxide

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Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations

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Method for locating low-energy solutions within DFT + U

inferredcites →https://doi.org/10.1103/physrevb.86.235103openalex-snapshot

VO 2 : Orbital competition, magnetism, and phase stability

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Anisotropic infrared response of vanadium dioxide microcrystals

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Correlation-assisted phonon softening and the orbital-selective Peierls transition in VO 2

inferredcites →https://doi.org/10.1103/physrevb.93.115126openalex-snapshot

Photoinduced phase transitions in narrow-gap Mott insulators: The case of VO2

inferredcites →https://doi.org/10.1103/physrevb.94.085105openalex-snapshot

Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain

inferredcites →https://doi.org/10.1103/physrevb.95.075125openalex-snapshot

Insulating phases of vanadium dioxide are Mott-Hubbard insulators

inferredcites →https://doi.org/10.1103/physrevb.99.064113openalex-snapshot

Origin of the transition entropy in vanadium dioxide

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Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics

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Anisotropic Structure Deformation in the VO 2 Metal-Insulator Transition

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Correlation-Driven Insulator-Metal Transition in Near-Ideal Vanadium Dioxide Films

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Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature

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VO 2 : Peierls or Mott-Hubbard? A view from band theory

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Comment on "V O2 : Peierls or Mott-Hubbard? A View from Band Theory"

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Generalized Gradient Approximation Made Simple

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Dynamical Singlets and Correlation-Assisted Peierls Transition in V O 2

inferredcites →https://doi.org/10.1103/physrevlett.95.067405openalex-snapshot

Band-Selective Measurements of Electron Dynamics in VO2 Using Femtosecond Near-Edge X-Ray Absorption

inferredcites →https://doi.org/10.1103/physrevlett.97.266401openalex-snapshot

Monoclinic and Correlated Metal Phase in VO 2 as Evidence of the Mott Transition: Coherent Phonon Analysis

inferredcites →https://doi.org/10.1103/physrevlett.99.116401openalex-snapshot

Coherent Structural Dynamics and Electronic Correlations during an Ultrafast Insulator-to-Metal Phase Transition in VO2

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Nobel Lecture: Electronic structure of matter—wave functions and density functionals

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Nobel Lecture: Quantum chemical models

inferredcites →https://doi.org/10.1126/science.1150124openalex-snapshot

Mott Transition in VO 2 Revealed by Infrared Spectroscopy and Nano-Imaging

inferredcites →https://doi.org/10.1126/science.1230512openalex-snapshot

Suppression of Metal-Insulator Transition in VO 2 by Electric Field–Induced Oxygen Vacancy Formation

inferredcites →https://doi.org/10.1126/science.1253779openalex-snapshot

A photoinduced metal-like phase of monoclinic VO 2 revealed by ultrafast electron diffraction

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A Refinement of the Structure of VO2.

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Magnetism between magnetic adatoms on monolayer NbSe2

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Explicit demonstration of the equivalence between DFT + U and the Hartree-Fock limit of DFT + DMFT

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