Electronic properties of EuO and Eu2O3: FP-LAPW and LCAO computations and Compton spectroscopy strategies

Abstract

Spin projected energy bands and density of states (DOS) have been deduced using full potential linearized augmented plane wave (FP-LAPW) with density functional theory (DFT) to analyze the electronic properties of EuO and Eu2O3. Whereas the Mulliken population (MP) and Compton profiles (CPs) for both the compounds have been computed using linear combination of atomic orbitals (LCAO) with pure and hybrid DFT (WC1LYP) schemes. The MP analysis indicates EuO to be more covalent than Eu2O3. Our first ever CP measurements for Eu2O3 (using 20 Ci 137Cs Compton spectrometer) indicate DFT with generalized gradient approximation and WC1LYP as successful prescriptions for predicting the electronic properties of such rare-Earth oxides. In addition, equally normalized experimental CPs of Eu2O3 are compared with other rare-Earth oxides RE2O3 (RE = Nd, Sm, Er and Yb) to decide an overall trend of localisation of f-electrons. A metallic behaviour of Eu2O3 is observed on the basis of real-space analysis of experimental, LCAO and free electron theory based CPs of Eu2O3.