Tensor network study of the light-induced phase transitions in vanadium dioxide

Abstract

Vanadium dioxide (VO₂) is a prototypical material that undergoes a structural phase transition (SPT) from a monoclinic (M1) to rutile (R) structure and an insulator-to-metal transition (IMT) when heated above 340 K or excited by an ultrafast laser pulse. Due to the strong electron–electron and electron–lattice interactions, modeling the ultrafast IMT in VO₂ has proven challenging. Here, we develop an efficient theoretical approach to the light-induced phase transitions by combining a tensor network ansatz for the electrons with a semiclassical description of the nuclei. Our method is based on a quasi-one-dimensional model for the material with the important multiorbital character, electron–lattice coupling, and electron–electron correlations being included. We benchmark our method by showing that it qualitatively captures the ground state phase diagram and finite-temperature phase transitions of VO₂. Then, we use the hybrid quantum-classical tensor network approach to simulate the dynamics following photoexcitation. We find that the structure can transform faster than the harmonic phonon modes of the M1 phase, suggesting lattice nonlinearity is key in the SPT. We also find separate timescales in the evolution of dimerization and tilt lattice distortions, as well as the loss and subsequent partial restoration behavior of the displacements, explaining the complex dynamics observed in recent experiments. Moreover, decoupled SPT and IMT dynamics are observed, with the IMT occurs quasi-instantaneously. Our model and approach, which can be extended to a wide range of materials, reveal the unexpected non-monotonic transformation pathways in VO₂ and pave the way for future studies of non-thermal phase transformations in quantum materials.