First-principles calculation of energy of an epitaxial system

A self-consistent pseudopotential calculation of the energetics of aluminum growth on Ge(001) in the epitaxial relationship (001) [100] (001)[100]A1(001)[110]Ge is presented. We observe that the equilibrium Al-Ge interplanar distance increases with the overgrowth thickness t and, more significantly, rapidly saturates (t3) to a value equal to the average interplanar distances of the two systems. We also conclude that the Frank-van der Merwe growth sequence of Al would begin at the bridging sites on Ge(001). © 1984 The American Physical Society.