@article{ramamoorthy_briggs_bernholc_1999, title={Chemical and strain effects on Boron-doped Si(100)}, volume={59}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.59.4813}, abstractNote={Theoretical investigations uncover complex strain-induced modes of boron ordering at the Si(100) surface, which are highly anomalous in comparison with other group III impurities. The fundamental units of the clustering process are subsurface pairs of B atoms. The structural relaxations around segregated B impurities are substantial and the induced strain fields couple with the $(2\ifmmode\times\else\texttimes\fi{}1)$ dimer reconstruction of the surface to stabilize complex, zigzag modes of ordering. Impurity configurations exist that are strongly bound with respect to isolated subsurface impurity pairs up to the critical doping level of 0.5 monolayer. Above this doping level, however, all modes of ordering of the impurities at the surface are repulsive. A number of experimental observations are explained and interesting structures are predicted.}, number={7}, journal={PHYSICAL REVIEW B}, author={Ramamoorthy, M and Briggs, EL and Bernholc, J}, year={1999}, month={Feb}, pages={4813–4821} }
 @article{ramamoorthy_briggs_bernholc_1999, title={Defect energetics and impurity incorporation mechanisms at the arsenic-passivated Si(100) surface}, volume={60}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.60.8178}, abstractNote={Theoretical calculations show that defect properties of the Si~100! and Si~100!:As surfaces are completely different. Large atomic relaxations around vacancies near the Si~100! surface cause chemical rebonding and defect healing that greatly lowers their formation energies. However, passivation of the surface by a monolayer of As induces substantial structural rigidity in the near-surface region. This reduces atomic relaxations and raises vacancy formation energies to high values, inhibiting vacancy mediated processes near the surface. The formation energies of silicon interstitials near the As-passivated surface are significantly lower than those of vacancies, which favors an interstitial mode of arsenic incorporation into the bulk during in diffusion. These results explain the observed uniformity of the Si~100!:As surface and the high level of electrical activation of in-diffused As. @S0163-1829~99!00835-8#}, number={11}, journal={PHYSICAL REVIEW B}, author={Ramamoorthy, M and Briggs, EL and Bernholc, J}, year={1999}, month={Sep}, pages={8178–8184} }
 @article{ramamoorthy_briggs_bernholc_1998, title={Chemical trends in impurity incorporation into Si(100)}, volume={81}, ISSN={["1079-7114"]}, DOI={10.1103/PhysRevLett.81.1642}, abstractNote={Theoretical investigations of the adsorption, incorporation, and segregation of a number of common impurities at the (2 3 1)-Si(100) surface reveal two qualitatively distinct classes of behavior. Some impurities prefer to adsorb in trenches between surface dimer rows. Their incorporation into the surface is highly unfavorable. Other impurities prefer to adsorb on top of surface dimer rows. Their incorporation into the surface is either energetically favorable or only marginally unfavorable. The results explain a number of experimental observations. [S0031-9007(98)06884-7]}, number={8}, journal={PHYSICAL REVIEW LETTERS}, author={Ramamoorthy, M and Briggs, EL and Bernholc, J}, year={1998}, month={Aug}, pages={1642–1645} }
 @article{ramamoorthy_pantelides_1998, title={Enhanced modes of oxygen diffusion in silicon}, volume={106}, ISSN={["0038-1098"]}, DOI={10.1016/S0038-1098(98)00075-1}, abstractNote={Experiments have established two modes of enhanced oxygen diffusion in silicon, one involving only oxygen atoms and the other catalyzed by hydrogen. We report state-of-the-art first-principles calculations and determine migration pathways for a self-enhanced mode via oxygen dimers and for the H-enhanced mode via oxygen-hydrogen complexes. The concerted atomic motions are physically transparent and the corresponding reduced activation energies agree with experimental data.}, number={5}, journal={SOLID STATE COMMUNICATIONS}, author={Ramamoorthy, M and Pantelides, ST}, year={1998}, month={May}, pages={243–248} }