Theory of surfactant (Sb) induced reconstructions on InP(001)

Surface structure is an important key to understanding surfactant mechanisms. Surface energies obtained via first principles can help determine the likely reconstructions of clean and surfactant covered surfaces. A general method for calculating accurate zero-temperature surface energies of arbitrarily complex material systems is discussed. Some common sources of error are systematically avoided. The resulting surface energies allow the construction of surface phase diagrams that illustrate surfactant induced changes to the surface. We have applied the described method to the Sb/InP(001) surface and created a surface phase diagram for this material. This diagram and our previously reported results for the GaP(001) surface are helpful in explaining bulk triple period ordering in GaInP and experimentally observed changes in surface structure. © 2003 The American Physical Society.