We aim at developing phase field models for metal-insulator transitions in several canonical Mott insulators, and implementing state-of-the-art methods to solve the coupled dynamical equations.
- Metal-insulator transition
- first-principles electronic methods
- Phase field model
Metal insulator transition in correlated electron materials is a complex process which often involves multiple order parameters. In particular, almost all such electronic phase transitions are accompanied by structural distortions. Other degrees of freedom such as spins and orbitals also play an important role in the transformation from metal to insulating phases, and vice versa. The intricate interplay and competition between different ordering tendencies make the modeling of metal-insulator transition a very difficult task. Moreover, several recent nano-imaging experiments have revealed a highly inhomogeneous process for such phase transformations in correlated materials. A complete theoretical description of the metal-insulator transition dynamics thus requires theoretical efforts across multiple spatial and time scales. Macroscopically, the phase-field method has been widely used to investigate phase separation, pattern formation, and nucleation-and-growth phenomena in complex systems. The phase field approach is intimately related to the concept of order parameter for characterizing the different symmetry-breaking phases. However, unlike conventional phase transitions, metal-insulator transition describes a transition between different transport properties, which is not associated with a broken symmetry. Nonetheless, for correlation-driven Mott transition, an Ising-type field, similar to that used to describe liquid-gas transition, can serve as the order parameter, which corresponds to the local density of doubly-occupied atoms. In real materials, this Ising order-parameter couples to other dynamical variables such as elastic strain field. A complete phase-field modeling thus includes the dynamical equations for both the Ising field and other dynamical degrees of freedom.
In this project, we aim at developing phase field models for metal-insulator transitions in several canonical Mott insulators, such as VO2 and V2O3. State-of-the-art numerical methods will be implemented to solve the coupled phase-field dynamical equations. Our model will be further refined by comparing the phase-field simulation results with experimental observations such as correlation function.
Graduate students will be the core of this research activity with the generation and execution of the research ideas associated with this project.