THE MICROSCOPIC THEORY OF SURFACE-PROPERTIES OF ANHARMONIC CRYSTALS .3. SINGULAR SURFACES OF SIMPLE CUBIC-CRYSTALS

A theoretical study of the singular surfaces of simple cubic crystals has been fulfilled using the correlative unsymmetrized self-consistent field method (CUSF) for anharmonic crystals developed in preceding works. The lattice relaxation, amplitudes of the anharmonic vibrations of atoms and their anisotropy have been calculated. The excess thermodynamic functions have been found: the surface energy and Helmholtz free energy, surface stress and tension, surface entropy and specific heat. The results are compared with those obtained earlier for other cubic lattices and for the two-dimensional model with square lattice.