Electron Localization Function and Compton Profiles of Cu2O

The nature of bonding in the cubic cuprous oxide is studied by means of the theoretical tools, namely, the electron localization function and Compton profiles. The isotropic Compton profiles together with the anisotropies in the directional Compton profiles are presented. Taking free-atom Compton profiles, the charge-transfer model is also applied. The first-principles calculations based on the GGA are performed, and the self-interaction correction is incorporated, adopting the GGA+U approach. Both types of calculations are performed deploying the linearized augmented plane-wave (LAPW) method. The effect of self-interaction correction on the electron localization function, Compton profiles, and anisotropies is discussed. The electron localization function reveals ionic behavior in the (110) plane and covalent nature in the Cu–O bond intersecting plane. The GGA+U exhibits more covalent nature. The two LAPW calculations of the Compton profiles show better agreement with the available experimental data than ...