Abstract
The MSX α cluster technique has been used to study the electronic structure of hematite α-Fe 2O 3, where iron is formally in a 3 d 5 6 S state. The calculated energy levels are compared with X-ray emission and photoelectron spectra. The wave functions have been used to compute the charge distribution, as well as hyperfine parameters such as quadrupole coupling constant, isomer shift and magnetic hyperfine field. The results indicate a considerable influence of chemical bonding on these parameters due to charge transfer and covalency. From the calculated field gradient and the measured quadrupole coupling constant a nuclear quadrupole moment for 57 m Te of about 0.11 b is deduced. This value is smaller than the most recent estimates of 0.15 b based on the ionic model but not as small as the value of 0.082 b obtained from first principles calculations on iron dihalides.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
