Nature of the photo-induced metallic state in monoclinic VO
arXiv:2310.18195 · doi:10.1103/PhysRevB.109.L201101
Abstract
The metal-insulator transition of VO, which in equilibrium is associated with a structural phase transition, has been intensively studied for decades. In particular, it is challenging to disentangle the role of Mott physics from dimerization effects in the insulating phase. Femtosecond time-resolved experiments showed that optical excitations can induce a transient metallic state in the dimerized phase, which is distinct from the known equilibrium phases. In this study, we combine non-equilibrium cluster dynamical mean-field theory with realistic first principles modeling to clarify the nature of this laser-induced metallic state. We show that the doublon-holon production by laser pulses with polarization along the V-V dimers and the subsequent inter-orbital reshuffling of the photo-carriers leads to a population of orbital-mixed states and the filling of the gap. The photo-induced metal state is qualitatively similar to a hot electronic state in the dimerized structure, and does not involve a collapse of the Mott gap.
References in corpus (33)
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Wannier90 as a community code: new features and applications
- Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
- Nonequilibrium dynamical mean-field theory and its applications
- Dynamical singlets and correlation-assisted Peierls transition in VO2
- Evidence for a Structurally-driven Insulator-to-metal Transition in VO2: a View from the Ultrafast Timescale
- Orbital-assisted metal-insulator transition in VO
- Antiferromagnetism and d-wave superconductivity in cuprates: a uster DMFT study
- Janus-faced influence of the Hund's rule coupling in strongly correlated materials
- Monoclinic and Correlated Metal Phase in VO_2 as Evidence of the Mott Transition: Coherent Phonon Analysis
- Instantaneous band gap collapse in photoexcited monoclinic VO due to photocarrier doping
- VO2: A Novel View from Band Theory
- Nonequilibrium dynamical mean-field calculations based on the non-crossing approximation and its generalizations
- Vanadium dioxide : A Peierls-Mott insulator stable against disorder
- Metal-insulator Transition in VO2: a DFT+DMFT perspective
- How optical excitation controls the structure and properties of vanadium dioxide
- Universal phase dynamics in VO2 switches revealed by ultrafast operando diffraction
- Direct Observation of Decoupled Structural and Electronic Transitions and an Ambient Pressure Monoclinic-Like Metallic Phase of VO
- Effects of strain on the electronic structure of VO_2
- RESPACK: An ab initio tool for derivation of effective low-energy model of material
- NESSi: The Non-Equilibrium Systems Simulation package
- Photoemission evidence for a Mott-Hubbard metal-insulator transition in VO
- Effective band-structure in the insulating phase versus strong dynamical correlations in metallic VO2
- Transient dynamics of the phase transition in VO2 revealed by mega electron-volt ultrafast electron diffraction
- Ultra-fast photo-carrier relaxation in Mott insulators with short-range spin correlations
- Multi-band non-equilibrium GW+EDMFT formalism for correlated insulators
- Does VO Host a Transient Monoclinic Metallic Phase?
- Nonequilibrium GW+EDMFT: Antiscreening and inverted populations from nonlocal correlations
- Mott versus hybridization gap in the low-temperature phase of -TaS
- Photoinduced phase transitions in narrow-gap Mott insulators: the case of VO
- Ultrafast switching of composite order in AC
- Hund excitations and the efficiency of Mott solar cells
- Photo-induced charge dynamics in 1-TaS