Vanadium dioxide is one of the most studied strongly correlated materials. Nonetheless, the intertwining between electronic correlation and lattice effects has precluded a comprehensive description of the rutile metal to monoclinic insulator transition, in turn triggering a longstanding "the chicken or the egg" debate about which comes first, the Mott localisation or the Peierls distortion. Here, we show that this problem is in fact ill-posed: the electronic correlations and the lattice vibrations conspire to stabilise the monoclinic insulator, and so they must be treated on equal footing not to miss relevant pieces of the VO2 physics. Specifically, we design a minimal model for VO2 that includes all the important physical ingredients: the electronic correlations, the multi-orbital character, and the two components antiferrodistortive mode that condenses in the monoclinic insulator. We solve this model by dynamical mean-field theory within the adiabatic Born-Oppenheimer approximation. Consistently with the first-order character of the metal-insulator transition, the Born-Oppenheimer potential has a rich landscape, with minima corresponding to the undistorted phase and to the four equivalent distorted ones, and which translates into an equally rich thermodynamics that we uncover by the Monte Carlo method. Remarkably, we find that a distorted metal phase intrudes between the low-temperature distorted insulator and high-temperature undistorted metal, which sheds new light on the debated experimental evidence of a monoclinic metallic phase.
We study by dynamical mean field theory the ground state of a quarter-filled Hubbard model of two bands with different bandwidths. At half-filling, this model is known to display an orbital selective Mott transition, with the narrower band undergoing Mott localisation while the wider one being still itinerant. At quarter-filling, the physical behaviour is different and to some extent reversed. The interaction generates an effective crystal field splitting, absent in the Hamiltonian, that tends to empty the narrower band in favour of the wider one, which also become more correlated than the former at odds with the orbital selective paradigm. Upon increasing the interaction, the depletion of the narrower band can continue till it empties completely and the system undergoes a topological Lifshitz transition into a half-filled single-band metal that eventually turns insulating. Alternatively, when the two bandwidths are not too different, a first order Mott transition intervenes before the Lifshitz's one. The properties of the Mott insulator are significantly affected by the interplay between spin and orbital degrees of freedom.
Using ultrashort laser pulses, it has become possible to probe the dynamics of long-range order in solids on microscopic timescales. In the conventional description of symmetry-broken phases within time-dependent Ginzburg-Landau theory, the order parameter evolves coherently, with small fluctuations along an average trajectory. Recent experiments, however, indicate that some systems can support a different scenario, named ultrafast inhomogeneous disordering, where the average order parameter is no longer representative of the state on the atomic scale. Here we theoretically show that ultrafast disordering can occur in a paradigmatic model for a Peierls instability if atomic scale inhomogeneities of both the electronic structure and the charge density wave order parameter are taken into account. The latter is achieved using a non-equilibrium generalization of statistical dynamical mean-field theory, coupled to stochastic differential equations for the order parameter.
Kagome metals AV3Sb5 (A =K, Rb, Cs) exhibit an exotic charge order (CO), involving three order parameters, with broken translation and time-reversal symmetries compatible with the presence of orbital currents. Despite the tremendous experimental and theoretical efforts that have been invested into the characterization of this phase, its properties are still intensely debated, and it is unclear if the origin of the CO is mainly due to electron-electron or electron-phonon interactions. One of the few indications that are confirmed by the majority of experimental studies is the nematicity of this state, a feature that might be enhanced by electronic correlations irrespective of the nature of the primary instability. However, it is still unclear whether the nematic CO becomes stable at a temperature equal to (Tnem = TC) or lower than (Tnem < TC) the one of the CO itself. Here, we systematically characterize several CO configurations, some proposed for the new member of the family ScV6Sn6, by combining phenomenological Ginzburg-Landau theories, valid irrespective of the specific ordering mechanism, with mean-field analysis. We find a few configurations for the CO that are in agreement with most of the experimental findings to date and that are described by different Ginzburg-Landau potentials. Moreover, we propose to use resonant ultrasound spectroscopy to experimentally characterize the properties of the order parameters of the CO, such as the number of their components and their relative amplitude, and provide an analysis of the corresponding elastic tensors. This might help understand which mean-field configuration found in our study is the most representative for describing the CO state of kagome metals, and it can provide information regarding the nematicity onset temperature Tnem with respect to TC.
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