Thermodynamics of C incorporation on Si(100) from ab initio calculations

Details Thermodynamics of C incorporation on Si(100) from ab initio calculations Thermodynamics of C incorporation on Si(100) from ab initio calculations

2000-08-07

arxiv.org/abs/cond-mat/0008102v1

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.86.4556

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.

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