Electronic Properties of ZnO: Band Structure and Directional Compton Profiles

Abstract

The electronic band structure and directional Compton profiles (DCPs) of ZnO are studied in this work. Calculations are performed considering a set of three schemes based on density functional theory (DFT), the Hartree–Fock (HF) method, and a hybrid scheme. All band structures predict direct bandgaps. The best agreement with experiment is, however, shown by the hybrid scheme. The three schemes are also applied to compute DCPs along [100], [110], and [001] directions. These are compared with measurements made on single crystals of ZnO employing a 59.54 keV gamma-ray Compton spectrometer. Calculations overestimate the momentum density in the low-momentum region while underestimate the anisotropies. Positions of extremes in anisotropies deduced from calculations are well reproduced by the measured anisotropies in some cases. Within the experimental limits, the DCPs from the HF method are in better agreement with the measurements compared with DFT.