Thermodynamics of C Incorporation on Si(100) fromab initioCalculations
- 14 May 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 86 (20) , 4556-4559
- https://doi.org/10.1103/physrevlett.86.4556
Abstract
We study the thermodynamics of C incorporation on Si(100), a system where strain and chemical effects are both important. Our analysis is based on first-principles atomistic calculations to obtain the important lowest-energy structures, and a classical effective Hamiltonian which is employed to represent the long-range strain effects and incorporate the thermodynamic aspects. We determine the equilibrium phase diagram in temperature and C chemical potential, which allows us to predict the mesoscopic structure of the system that should be observed under experimentally relevant conditions.Keywords
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