Thermodynamics of c incorporation on si(100) from ab initio calculations

Abstract

Ab initio calculations were used to study the thermodynamics of carbon incorporation on Si(100). The lowest energy structures were obtained through first-principle atomistic calculation. The long range strain effects were presented and incorporated into thermodynamic aspects by the classical effective Hamiltonian. The equlibrium phase diagram was determined by employing carbon chemical potential and was used to predict the mesoscopic structure of the system.