Effects of strain on the electronic structure of VO_2

Abstract

We present cluster-DMFT (CTQMC) calculations based on a downfolded tight-binding model in order to study the electronic structure of vanadium dioxide (VO_2) both in the low-temperature (M_1) and high-temperature (rutile) phases. Motivated by the recent efforts directed towards tuning the physical properties of VO_2 by depositing films on different supporting surfaces of different orientations we performed calculations for different geometries for both phases. In order to investigate the effects of the different growing geometries we applied both contraction and expansion for the lattice parameter along the rutile c-axis in the 3-dimensional translationally invariant systems miming the real situation. Our main focus is to identify the mechanisms governing the formation of the gap characterizing the M_1 phase and its dependence on strain. We found that the increase of the band-width with compression along the axis corresponding to the rutile c-axis is more important than the Peierls bonding-antibonding splitting.

References in corpus (13)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Mott transition in VO2 revealed by infrared spectroscopy and nano-imaging
• Dynamical singlets and correlation-assisted Peierls transition in VO2
• Strain engineering and one-dimensional organization of metal-insulator domains in single-crystal VO2 beams
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Cluster Dynamical Mean Field Theory of the Mott Transition
• Electrodynamics of the vanadium oxides VO2 and V2O3
• Infrared spectroscopy and nano-imaging of the insulator-to-metal transition in vanadium dioxide
• Correlated metallic state of vanadium dioxide
• Photoemission evidence for a Mott-Hubbard metal-insulator transition in VO${}_2$
• Effective band-structure in the insulating phase versus strong dynamical correlations in metallic VO2
• Materials Design using Correlated Oxides: Optical Properties of Vanadium Dioxide
• Photoemission study of TiO2/VO2 interfaces

Cited by in corpus (29)

• Instantaneous band gap collapse in photoexcited monoclinic VO${}_2$ due to photocarrier doping
• Vanadium dioxide : A Peierls-Mott insulator stable against disorder
• Metal-insulator Transition in VO2: a DFT+DMFT perspective
• Direct Observation of Decoupled Structural and Electronic Transitions and an Ambient Pressure Monoclinic-Like Metallic Phase of VO${}_2$
• Structural instability of the rutile compounds and its relevance to the metal-insulator transition of VO2
• Resolving the VO${}_2$ controversy: Mott mechanism dominates the insulator-to-metal transition
• Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO${}_2$
• Ultrafast mid-infrared nanoscopy of strained vanadium dioxide nanobeams
• Applications of DFT+DMFT in Materials Science
• Unraveling the Mott-Peierls intrigue in Vanadium dioxide
• Large epitaxial bi-axial strain induces a Mott-like phase transition in VO2
• The role of non-local exchange in the electronic structure of correlated oxides
• Dynamic conductivity scaling in photoexcited V2O3 thin films
• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
• Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO${}_2$
• Tuning a Strain-Induced Orbital Selective Mott Transition in Epitaxial VO${}_2$
• Strain dependence of bonding and hybridization across the metal-insulator transition of VO2
• Rotationally-Invariant Exchange Interaction: The Case of Paramagnetic Iron
• Cooperative Effects of Strain and Electron Correlation in Epitaxial VO2 and NbO2
• \textit{Ab initio} molecular dynamics study of the structural and electronic transition in VO${}_2$
• Observation of weakened V-V dimers in the monoclinic metallic phase of strained VO2
• Atomically-Smooth Single-Crystalline VO${}_2$ thin films with Bulk-like Metal-Insulator Transitions
• VO${}_2$ under hydrostatic pressure: Isostructural phase transition close to a critical end-point
• Lattice and Electronic properties of VO${}_2$ with the SCAN(+$U$) approach
• Nature of the photo-induced metallic state in monoclinic VO${}_2$
• Correlation induced emergent charge order in metallic vanadium dioxide
• Mechanism of the Resistivity Switching Induced by the Joule Heating in Crystalline NbO${}_2$
• Manipulating the anisotropic phase separation in strained VO2 epitaxial films by nanoscale ion-implantation
• Reversible modulation of metal-insulator transition in VO2 via chemically-induced oxygen migration