Abstract
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.
- Received 22 February 1983
DOI:https://doi.org/10.1103/PhysRevLett.51.1872
©1983 American Physical Society