Structural Phase Diagrams for the Surface of a Solid: A Total-Energy, Renormalization-Group Approach
- 14 November 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 51 (20) , 1872-1875
- https://doi.org/10.1103/physrevlett.51.1872
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.Keywords
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