J. Goniakowski et C. Noguera, ELECTRONIC-STRUCTURE OF CLEAN INSULATING OXIDE SURFACES .1. A NUMERICAL APPROACH, Surface science, 319(1-2), 1994, pp. 68-80
Systematic trends in the surface electronic structure of simple insula
ting oxides are studied thanks to a quantum self-consistent numerical
approach. Four oxides of various ionicity have been chosen: SrO, MgO,
rutile TiO2 and alpha-quartz SiO2, and for each of them, several surfa
ces, involving atoms with different coordination numbers, have been mo
deled: the (100), (110) and (211) faces of the rocksalt oxides, the (1
10), (100) and (001) faces of rutile and the (0001) and (10 $($) over
bar$$ 10) faces of quartz. We discuss the competition between electros
tatic and covalent processes, through an analysis of the density of st
ates characteristics, the gap width, the ionic charges and the surface
energy.