Rearrangement of Energy Bands: Chern Numbers in the Presence of Cubic Symmetry

Abstract

Formation of energy bands in the system of rotation-vibration quantum states of molecules is described within semi-quantum models under the presence of a symmetry group characterizing the equilibrium molecular configuration. Effective rotation-vibration Hamiltonians are written in two-quantum state models with rotational variables treated as classical ones. Eigen-line bundles associated with eigenvalues of 2×2 Hermitian matrix defined on rotational classical phase space which is a two-dimensional sphere are characterized by the first Chern class. Explicit procedure for the calculation of Chern numbers are suggested and realized for a family of Hamiltonians depending on extra control parameters in the presence of symmetry. Effective Hamiltonians for two vibrational states transforming according to some representations of the cubic symmetry group are studied. Chern numbers are evaluated for respective model Hamiltonians. The iso-Chern diagrams are introduced which split the parameter space into regions with fixed Chern numbers.