Abstract
The electronic structure of ZrO2 is studied using the Compton scattering technique. The first-ever Compton profile measurement on polycrystalline ZrO2 was obtained using 59.54 keV gamma-rays emanating from the 241Am radioisotope. To explain the experimental data, we compute theoretical Compton profile values using the method of linear combination of atomic orbitals in the framework of density functional theory. The correlation scheme proposed by Perdew-Burke-Ernzerhof and the exchange scheme of Becke are considered. The ionic-model-based calculations for a number of configurations, i.e., Zr+x (O−x/2)2 (0 ≤ x ≤ 2), are also performed to estimate the charge transfer on compound formation, and the study supports transfer of 1.5 electrons from Zr to O atoms.
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