Electron momentum density and band structure calculations of Dy2O3

Abstract

The electronic properties of dysprosium sesquioxide have been investigated (Dy₂O₃) by employing the linear combination of atomic orbitals method within the framework of density functional theory. The energy bands, density of states, isotropic and anisotropic Compton profiles and Mulliken’s populations of Dy₂O₃ have been computed. Theoretical anisotropies in Compton profile along [100], [110] and [111] directions have been explained in terms of energy bands. Results of the present calculations have been compared with previous experimental measurements and calculations.