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

I. N. Remediakis·Efthimios Kaxiras·P. C. Kelires
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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.

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I. N. Remediakis, Efthimios Kaxiras, P. C. Kelires. 2000-08-07. Thermodynamics of C incorporation on Si(100) from ab initio calculations. https://doi.org/10.1103/physrevlett.86.4556

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