Electronic structure study of $\text{Gd}_2\text{O}_3$: A Compton scattering study

Abstract

The isotropic Compton profile of $\text{Gd}_2\text{O}_3$ have been measurea using $661.65\text{ keV}$ $\gamma$-radiations emitted from our $740\text{ GBq}$ ($20\text{ Ci}$) $^{137}\text{Cs}$ Compton spectrometer at an intermediate resolution of $0.34\text{ a.u.}$ The experimental Compton profiles have been compared with the theoretical Compton profiles deduced from the linear combination of atomic orbitals (LCAO) method as embodied in CRYSTAL09 code, and also compared with ionic model. The measurement is compared with (LCAO) calculation within approximation (HF) and DFT (LDA, GGA, SOGGA),it is show that the (HF) is in agreement with experimental data. The ionic model calculations for a number of configurations of $\text{Gd}_2^{+3x}\text{O}_3^{-2x}$ ($0.0 \le x \le 6$) have also been performed while taking free atom profiles and the model suggests transfer of $5.0$ electrons from the valence $5\text{d}$ shell or $6\text{s}$ shell for $\text{Gd}$ to the $2\text{p}$ shell of $\text{O}$.