A One-Dimensional Model for Photoemission Calculations from Plane-Wave Band Structure Codes

抄録

A computational method is devised for calculating angle-resolved photoelectron spectra using a plane-wave basis and repeated-slab geometry. The method is tested with a one-dimensional model with a rectangular potential well. The model parameters are adjusted to reproduce electronic structure of graphene at the Γ point of the Brillouin zone, as obtained from density functional theory. Photoemission final states with proper boundary conditions are constructed from linear combinations of supercell eigenstates such as to match the free wave at the center of the vacuum region. These states, calculated with a moderate plane-wave cut-off, agree very well with the exact wave function. The computed photoemission intensity differs strongly from the popular (single) plane-wave approximation and shows a pronounced energy dependence. [DOI: 10.1380/ejssnt.2018.49]