Effect of the interaction of distant neighbors on the thermodynamic properties of anharmonic-crystal surfaces

The unsymmetrized self-consistsnt field method is employed to study the effect of the interaction of distant neighbors on the structure and thermodynamic properties of a simple model of an anharmonic crystal with a surface - the semiinfinite linear chain. Expressions are obtained for the relaxation of the end atoms, the amplitudes of their oscillations, and the free surface energy. The dependence of the relaxation on the form of the interatomic potential is studied. It is pointed out that relaxation decaying nonmonotonically into the chain as well as a change in the sign of the relaxation accompanying a change in the temperature are possible. © 1988 Plenum Publishing Corporation.