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APS » Journals » Phys. Rev. Lett. » Volume 86 » Issue 20
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Phys. Rev. Lett. 86, 4556–4559 (2001)

Thermodynamics of C Incorporation on Si(100) from ab initio Calculations

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I. N. Remediakis1,2, Efthimios Kaxiras1,3, and P. C. Kelires2,3
1Department of Physics and Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138
2Department of Physics, University of Crete, 71003 Heraklion, Crete, Greece
3Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas (FORTH), Heraklion, Crete, Greece

Received 3 August 2000; published in the issue dated 14 May 2001

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.

© 2001 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.4556
DOI:
10.1103/PhysRevLett.86.4556
PACS:
61.66.Dk, 68.35.Bs, 68.35.Rh
 
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