The Electronic Structure of the Alkaline‐Earth Oxides. III. Resonant Behaviour of the MgO Valence Band Top

Abstract

Crystalline 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 MgZ+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.B n p a 6 n u~e~a~ KpEicTannmecKoro KnacTepa (KKII) n o~a 3 a~0 , YTO B MgO B oTnHwie OT NaF BaneHTHax 3 o~a pacnonaraeTca Bbme "muffn-tin"-Hyna (MTZ