Effective K Valley Hamiltonian for Twisted TMDs which Exhibit Pressure Dependent Topological Phase Transitions

Motivated by recent studies on topologically nontrivial moir\'{e} bands in twisted bilayer transition metal dichalcogenides (TMDs), we study twisted MoTe\textsubscript{2} bilayer systems subject to pressure, which is applied perpendicular to the material surface. We start our investigation by first considering untwisted bilayer systems with an arbitrary relative shift between layers; a symmetry analysis for this case permits us to obtain a simplified effective low-energy Hamiltonian valid near the important $\mathbf{K}$ valley region of the Brillouin zone. Ab initio density functional theory (DFT) was then employed to obtain relaxed geometric structures for pressures within the range of 0.0 - 3.5 GPa and corresponding band structures. The DFT data was then fitted to the low-energy Hamiltonian to obtain a pressure-dependent Hamiltonian. We then could model a twisted system by treating the twist as a position-dependent shift between layers. In summary, this approach allowed us to obtain the explicit analytical expressions for a Hamiltonian that describes a twisted MoTe\textsubscript{2} bilayer under pressure. Our Hamiltonian then permitted us to study the impact of pressure on the band topology of the twisted system. As a result, we identified many pressure-induced topological phase transitions as indicated by changes in valley Chern numbers. Moreover, we found that pressure could be employed to flatten bands in some of the cases we considered.