Quantum-chemical self-consistent-field X alpha scattered-wave investigation of La2CuO4 vacant surface electron states.

Abstract

The vacant electron states of the ${\mathrm{La}}_{2}$${\mathrm{CuO}}_{4}$ surface, formed by the cleft between two La-O layers, have been studied by the self-consistent-field X\ensuremath{\alpha} scattered-wave method. It was shown that the vacant electronic states of the ${\mathrm{La}}_{2}$${\mathrm{CuO}}_{4}$ surface differ slightly from those of the bulk. This is explained by the fact that in spite of appreciable changes in the density of one-electron states near the Fermi level in the thin film modeled, spatial distribution of the total electronic charge remains practically unchanged.