J. Goniakowski et C. Noguera, ELECTRONIC-STRUCTURE OF CLEAN INSULATING OXIDE SURFACES .2. MODIFICATIONS OF THE IONO-COVALENT BONDING, Surface science, 319(1-2), 1994, pp. 81-94
This paper aims at a microscopic description of the anion-cation bondi
ng in mixed iono-covalent materials and focuses on its modifications a
t the surfaces due to the competition between ionic and covalent proce
sses. Systematic trends in the surface electronic structure of simple
insulating oxides, previously obtained in a numerical way [J. Goniakow
ski and C. Noguera, Surf. Sci. 319 (1994)] are interpreted thanks to a
tight binding analytical model. This latter stresses the importance o
f parameters such as the atomic level positions, the anion-cation hopp
ing probabilities, the Madelung constant and the coordination number.
The results of the numerical and analytical methods are fully consiste
nt as far as the density of states positions and widths, the forbidden
gap and the ionic charges are concerned. This allows us to assign a p
recise microscopic origin to each effect and to firmly establish the c
oncepts underlying the surface physics of these simple oxides.