Calculation of the complex bulk and surface-state band structure using the multislice matrix method

Abstract

It is shown that the complex bulk band structure and the surface-state/resonance dispersions can be obtained using a dynamical scattering multislice matrix method previously developed for the calculation of LEED (low-energy electron diffraction), despite existing opinions that certain formalisms using the multislice method may be numerically unstable. Calculations have been performed for the free-electron-like metal magnesium and the semiconductor gallium arsenide as the first step of the calculation of photoemission intensity profiles from these materials. The obtained real and complex band structures, as well as the surface-state/resonance dispersions, have been compared to the results of other calculations and were found to show good agreement. In addition, an interesting behaviour of the wavefunction in the vicinity of certain projected bulk band edges was observed; it is seemingly related to a kind of 'beating' of the Bloch waves composing the wavefunction.