Self‐consistent statistical theory of surface properties of anharmonic crystals. I. Structural and dynamical properties of singular surfaces of F.C.C. crystals

A statistical theory of anharmonic crystal—vapour interfaces is developed based on the correlative unsymmetrized self‐consistent field method (CUSF). The nonlinear integral equations for the one‐particle probability densities of atomes near the solid surface and their self‐consistent potentials are transformed into the transcendental equations for the moments of the distributions. Their solution determines the lattice relaxation near the surface, the amplitudes of the anharmonic vibrations of atoms, their anisotropy, and the self‐consistent potentials as well. As an application the structural and dynamical properties of an f.c.c. crystal in which the nearest neighbours interact are studied. Copyright © 1991 WILEY‐VCH Verlag GmbH & Co. KGaA