ELECTRONIC STRUCTURE OF ZrO₂ USING COMPTON SPECTROSCOPY
Mahammad F.M., Mahammed S.F., Kumar R., Sharma G., Vijay Y.K., Sharma B.K.

Поступила в редакцию: 14 Декабря 2012

DOI: 10.7868/S004445101307016X

DJVU (98.2K)

PDF (297.3K)

The electronic structure of ZrO₂ is reported using the Compton scattering technique. The first-ever Compton profile measurement on polycrystalline ZrO₂ was made 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 (), 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.