Abstract
Recent applications of first-principles electronic structure methods to semiconductor surfaces are reviewed. The detailed atomic structures and stabilities of both As-rich and Ga-rich GaAs(001) surfaces are determined from the standpoint of equilibrium energetics and theoretical simulations of scanning tunneling microscopy (STM) images. Microscopic diffusion processes of Si adatoms on a hydrogen- terminated Si(001) surface are studied and the effect of hydrogen termination on Si homoepitaxial growth is discussed. Diffusion constants, that is, preexponential factors and activation energies, of Ga and Al adatoms on an As-rich GaAs(001) surface are evaluated from first-principle calculations of migration potentials. On the basis of these calculated results, stochastic Monte Carlo simulations for a GaAs—AlAs binary system are performed.
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