Theory of wave-packet transport under narrow gaps and spatial textures: Nonadiabaticity and semiclassicality

Abstract

We generalise the celebrated semiclassical wavepacket approach from the adiabatic to the non-adiabatic regime. A unified description covering both of these regimes is particularly desired for systems with spatially varying band structures where band gaps of various sizes are simultaneously present, e.g. in moir\'{e} patterns. For a single wavepacket, alternative to the previous derivation by Lagrangian variational approach, we show that the same semiclassical equations of motion can be obtained by introducing a spatial-texture-induced force operator similar to the Ehrenfest theorem. For semiclassically computing the current, the ensemble of wavepackets based on adiabatic dynamics is shown to well correspond to a phase-space fluid for which the fluid's mass and velocity are two distinguishable properties. This distinction is not inherited to the ensemble of wavepackets with the non-adiabatic dynamics. We extend the adiabatic kinetic theory to the non-adiabatic regime by taking into account decoherence, whose joint action with electric field favours certain form of inter-band coherence. The steady-state density matrix as a function of the phase-space variables is then phenomenologically obtained for calculating the transport current. The result, applicable with a finite electric field, expectedly reproduces the known adiabatic limit by taking the electric field to be infinitesimal, and therefore attains a unified description from the adiabatic to the non-adiabatic situations.