Structural phase diagrams for the surface of a solid: A total energy/renormalization-group approach.

Total energy calculations based on microscopic electronic structure are combined with position-space renormalization group calculations to predict the structural phase transitions of the Si(100) surface as a function of temperature. It is found that two distinct families of reconstructed geometries can exist on the surface, with independent phase transitions occurring within each. Two critical temperatures representing order-disorder transitions are calculated.