Abstract
AbstractCrystalline cluster approach (CCA) calculations show that in MgO, as contrasted to NaF, the valence band is situated above the “muffin‐tin” zero (MTZ). Self‐interaction correction results solely in lowering the MgO valence band bottom below the MTZ level. In this case valence band top states are assumed to be bonded by a barrier, appearing in the effective one‐particle potential due to the centrifugal potential contribution. It follows that such states are resonant ones and provide a substantial contribution to the electron scattering, which by Friedel's sum rule results in the appearance of additional electron density in the anion vicinity. Such an electron charge is localized in the interstitial region. Thus, MgO charge configuration can be defined as Mg2+ O− plus one electron, distributed in the inter‐ion region, which implies that a hole is to be found on the anion in the ground state. Such an interpretation may turn to be applicable to other oxides.
Sign-in/Register to access full text options 
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.
