Effective Dynamics of 2D Bloch Electrons in External Fields Derived From Symmetry (1906.04391v2)

Abstract: We develop a comprehensive theory for the effective dynamics of Bloch electrons based on symmetry. We begin with a scheme to systematically derive the irreducible representations (IRs) characterizing the Bloch functions. Starting from a tight-binding (TB) approach, we decompose the TB basis functions into localized symmetry-adapted atomic orbitals and crystal-periodic symmetry-adapted plane waves. Each of these subproblems is independent of the details of a particular crystal structure and it is largely independent of the other subproblem, hence permitting for each subproblem an independent universal solution. Taking monolayer MoS$_2$ and few-layer graphene as examples, we tabulate the symmetrized $p$ and $d$ orbitals as well as the symmetrized plane wave spinors for these systems. The symmetry-adapted basis functions block-diagonalize the TB Hamiltonian such that each block yields eigenstates transforming according to one of the IRs of the group of the wave vector $G_k$. For many crystal structures, it is possible to define multiple distinct coordinate systems such that for wave vectors $k$ at the border of the Brillouin zone the IRs characterizing the Bloch states depend on the coordinate system, i.e., these IRs of $G_k$ are not uniquely determined by the symmetry of a crystal structure. The different coordinate systems are related by a coordinate shift that results in a rearrangement of the IRs of $G_k$ characterizing the Bloch states. We illustrate this rearrangement with three coordinate systems for MoS$_2$ and tri-layer graphene. Using monolayer MoS$_2$ as an example, we combine the symmetry analysis of its bulk Bloch states with the theory of invariants to construct a generic multiband Hamiltonian for electrons near the $K$ point of the Brillouin zone. The Hamiltonian includes the effect of spin-orbit coupling, strain and external electric and magnetic fields.