Abstract
A study of electron momentum density distribution in α-Al2O3 ceramic using Compton spectroscopy is presented in this work. Measurements have been carried out using 59.54 keV gamma-rays emanating from an Am241 source. Calculations have been performed on the basis of the ab-initio linear combination of atomic orbitals (LCAO) method embodied in the CRYSTAL code. The correlation scheme proposed by Perdew–Burke–Ernzerhof was adopted. The exchange was treated following the Becke scheme. The Hartree–Fock and hybrid schemes were also applied to the compound. All the schemes yielded results that are in good agreement with the measurements. The agreement with experiment is, however, better with the hybrid B3LYP (Lee–Yang–Parr) scheme. Ionic model calculations for a number of configurations of (Al+x)2(O−2x/3)3 (2.75⩽x⩽3 in steps of 0.125) were also performed utilizing free atom profiles. The ionic model suggests transfer of 2.875 electrons from the valence sp state of Al to the p state of O.
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