VO2: A Novel View from Band Theory

Abstract

New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic properties of the metallic as well as both the insulating M1 and M2 phases. Considerable progress in the understanding of the physics of VO2 is achieved by the use of the recently developed hybrid functionals, which include part of the electron-electron interaction exactly and thereby improve on the weaknesses of semilocal exchange functionals as provided by the local density and generalized gradient approximations. Much better agreement with photoemission data as compared to previous calculations is found and a consistent description of the rutile-type early transition-metal dioxides is achieved.

5 pages, 4 figures

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Cited by in corpus (56)

• Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers
• Measurement of a solid-state triple point at the metal-insulator transition in VO2
• The nature of the electronic band gap in lanthanide oxides
• Strongly Correlated Materials
• Computation of the correlated metal-insulator transition in vanadium dioxide from first principles
• How optical excitation controls the structure and properties of vanadium dioxide
• Two-dimensional ferromagnetic-ferroelectric multiferroics in violation of the d0 rule
• Tracking ultrafast solid-state dynamics using high harmonic spectroscopy
• Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO${}_2$
• Density functional theory study of rutile VO2 surfaces
• Unraveling the Mott-Peierls intrigue in Vanadium dioxide
• In situ diffraction study of catalytic hydrogenation of VO2: Stable phases and origins of metallicity
• Mind the gap but also the spin: why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct
• The insulating phases of vanadium dioxide are Mott-Hubbard insulators
• Consecutive Insulator-Metal-Insulator Phase Transitions of Vanadium Dioxide by Hydrogen Doping
• The role of non-local exchange in the electronic structure of correlated oxides
• Screening magnetic two-dimensional atomic crystals with nontrivial electronic topology
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Discovery of a Single-Band Mott Insulator in a van der Waals Flat-Band Compound
• Unified Band Theoretic Description of Electronic and Magnetic Properties of Vanadium Dioxide Phases
• Programmable Mechanical Resonances in MEMS by Localized Joule Heating of Phase Change Materials
• Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO${}_2$
• GaN / VO2 heteroepitaxial p-n junctions: Band offset and minority carrier dynamics
• Anisotropic compression in the high pressure regime of pure and Cr-doped vanadium dioxide
• Multiple crossovers and coherent states in a Mott-Peierls insulator
• Nanoscale spectroscopic imaging of phase separation in a correlated material by resonant X-ray holography
• Strain dependence of bonding and hybridization across the metal-insulator transition of VO2
• The origin of the vanadium dioxide transition entropy
• VO${}_2$ as a natural optical metamaterial
• Non-equilibrium gap-collapse near a first-order Mott transition
• Itinerant origin of the ferromagnetic quantum critical point in Fe(Ga,Ge)3
• Unraveling the role of V-V dimer on the vibrational properties of VO${}_2$ by first-principles simulations and Raman spectroscopic analysis
• Semimetal-antiferromagnetic insulator transition in graphene induced by biaxial strain
• Ultrathin 2D-oxides: a perspective on fabrication, structure, defect, transport, electron and phonon properties
• Ferromagnetism and orbital order in a topological ferroelectric
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
• Finite-temperature Gutzwiller approximation and the phase diagram of a toy-model for V2O3
• Separating electric field and thermal effects across the metal-insulator transition in vanadium oxide nanobeams
• \textit{Ab initio} molecular dynamics study of the structural and electronic transition in VO${}_2$
• Microscopic nature of the asymmetric hysteresis in the insulator-metal transition of VO${}_2$ revealed by spectroscopic ellipsometry
• Observation of weakened V-V dimers in the monoclinic metallic phase of strained VO2
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Atomically-Smooth Single-Crystalline VO${}_2$ thin films with Bulk-like Metal-Insulator Transitions
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• VO${}_2$ under hydrostatic pressure: Isostructural phase transition close to a critical end-point
• Nature of the photo-induced metallic state in monoclinic VO${}_2$
• Lattice and Electronic properties of VO${}_2$ with the SCAN(+$U$) approach
• Electrically driven insulator-to-metal transition in a correlated insulator: Electronic mechanism and thermal description
• The isotropic Compton profile difference across the phase transition of VO${}_2$
• Incorporating static intersite correlation effects in vanadium dioxide through DFT$+V$
• Balancing orbital effects and onsite Coulomb repulsion through Na modulations in NaxVO2
• Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases
• Light-induced phase transitions in vanadium dioxide: a tensor network study
• Identification of a monoclinic metallic state in VO2 from a modified first-principles approach
• The Breakdown of Mott Physics at VO${}_2$ Surfaces
• Vanadium-doped HfO${}_2$, multiferroic uncompromised