Inorganic Semiconductors

• Microscopic theory of atomic diffusion mechanisms in silicon
  R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides,
  Phys. Rev. Lett. 52, 1814-1817 (1984).

• Theory of electronically stimulated defect migration in semiconductors
  S. T. Pantelides, A. Oshiyama, R. Car and P. J. Kelly,
  Phys. Rev. B 30, 2260-2262 (1984)

• Microscopic theory of atomic diffusion mechanisms in silicon
  R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides,
  Physica 127 B+C, 401-407 (1984).

• Atomic diffusion in silicon
  R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides,
  in Proceedings of the 17th International Conference on the Physics of Semiconductors,
  edited by D. J. Chadi and W. A. Harrison (Springer Verlag, New York, 1985), p.55.

• Microscopic theory of self-diffusion and impurity diffusion in silicon
  R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides,
  J. Electron. Mat. 14a, 269-275 (1985).

• Microscopic theory of impurity-defect reactions and impurity diffusion in silicon
  R. Car, P. J. Kelly, A. Oshiyama and S. T. Pantelides,
  Phys. Rev. Lett. 54, 360-363 (1985).

• Defect structure and dynamics in silicon
  S. T. Pantelides, R. Car, P. J. Kelly and A. Oshiyama,
  in Computer-based microscopic description of the structure and properties of materials,
  edited by J. Broughton, W. Krakow and S. T. Pantelides,
  MRS 63, (Pittsburg, Pennsylvania, 1985), p.7.

• Theoretical determination of the vacancy migration energy in silicon
  P. J. Kelly, R. Car and S. T. Pantelides,
  in Defects in Semiconductors, edited by H. J. von Bardeleben,
  Materials Science Forum 10-12, (Trans Tech Publications, 1986), p.115-120.

• Equilibrium geometries and electronic structure of oxygen-related defects in silicon
  P. J. Kelly,
  in Proceedings of the 19th International Conference on the Physics of Semiconductors,
  edited by W. Zawadzki
  (Institute of Physics, Polish Academy of Sciences, Warsaw, 1988), p.1027-1030.

• Equilibrium geometries and electronic structure of oxygen-related defects in silicon
  P. J. Kelly,
  in Defects in Semiconductors, edited by G. Ferenczi,
  Materials Science Forum 38-41, (Trans Tech Publications, 1989), p.269.

• Ab-initio calculation of the migration energy of a Si adatom on the Si(100) surface
  G. Brocks, P. J. Kelly and R. Car,
  in Proceedings of the 20th International Conference on the Physics of Semiconductors,
  edited by E. M. Anastassakis and J. D.Joannopoulos
  (World Scientific Publishing Co., Singapore, 1990), p.127.

• Ab-initio calculation of migration energies of adatoms on the Si(100) surface
  G. Brocks, P.J. Kelly and R. Car,
  in Computational Physics,
  Proceedings of the CP90 Europhysics Conference, Amsterdam,
  edited by A. Tenner (World Scientific, 1990).

• Binding and diffusion of a Si adatom on the Si(100) surface
  G. Brocks, P. J. Kelly and R. Car,
  Phys. Rev. Lett. 66, 1729-1732 (1991).

• Local density approximation calculations for magnetic multilayers, point defects in silicon and silicon surfaces
  P.J. Kelly,
  in Computer Aided Innovation of New Materials,
  Proceedings of the First International Conference on Computer Applications to Materials Science and Engineering,
  edited by M. Doyama, T. Suzuki, J. Kihara and R. Yamamoto (North-Holland, 1991), p.181-186.

• Green's matrix calculation of total energies of point defects in silicon
  P. J. Kelly and R. Car,
  Phys. Rev. B 45, 6543-6563 (1992).

• The energetics of adatoms on the Si(100) surface
  G. Brocks, P. J. Kelly and R. Car,
  Surface Science 269-270, 860-866 (1992).

• The adsorption of Al on Si(100): a surface polymerization reaction
  G. Brocks, P. J. Kelly and R. Car,
  Phys. Rev. Lett. 70, 2786-2789 (1993).

• Application of the Car-Parrinello method to adsorption and diffusion processes at semiconductor surfaces
  G. Brocks, P. J. Kelly and R. Car,
  in Formation of Semiconductor Interfaces; Proceedings of the 4th International Conference, Juelich 1993},
  edited by B. Lengeler, H. Lüth, W. Mönch and J. Pollmann (World Scientific Publishing Co., Singapore, 1994), p.91-98.

• Aluminium on Si(100): growth and structure of the first layer
  G. Brocks, P. J. Kelly and R. Car,
  J. Vac. Sci. and Technology B 12, 2705-2708 (1994).

• Theoretical study of the Si(100) surface reconstruction
  A. Ramstad, G. Brocks and P. J. Kelly,
  Phys. Rev. B 51, 14504-14523 (1995).

• The dynamics and nucleation of Si ad-dimers on the Si(100) surface
  G. Brocks and P. J. Kelly,
  Phys. Rev. Lett. 76, 2362-2365 (1996).

update Mar 2005