The selfhyphen;consistent cell theory is applied to a harmonic crystal with a free surface. The integral equation for the effective potential exerted by a given cell on a neighboring molecule is solved analytically. This results in a system of equations for the coefficients of the effective interaction potential. The surface free energy of a xenon crystal is calculated by this method in the quasiharmonic approximation. The results are in fair agreement with the exact values obtained by lattice dynamics calculations.
展开▼