title: Thermodynamics of C incorporation on Si(100) from ab initio calculations.
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.
authors.affiliation: Department of Physics and Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA.
authors.forename: I N
authors.initials: IN
authors.lastname: Remediakis
authors.forename: E
authors.initials: E
authors.lastname: Kaxiras
authors.forename: P C
authors.initials: PC
authors.lastname: Kelires