Band sturctures of the group I and group II oxides: using EMS measurements as a test of theoretical models

Abstract

Electron Momentum Spectroscopy (EMS) directly measures the band intensities and dispersions of solid targets [1], with no theoretical input required for its analysis. This technique can, therefore, provide results which can be used to test theoretical models of condensed matter. Here we present EMS measurements for the each of the three lightest Group I and Group II oxides, and compare these with Hartree-Fock (HF) and density functional theory (DFT) calculations within the linear combination of atomic orbitals (LCAO) method. These results suggest the need for improvements in the Hamiltonian rather than an increase in basis set size.