Paul Kelly

• Electronic structure and ionicity of actinide dioxides
  P.J. Kelly, M.S.S. Brooks and R. Allen,
  J. Phys. (Paris) Colloq. 40, C4-184-186 (1979).

• Cohesive properties of Uranium Dioxide
  P. J. Kelly and M. S. S. Brooks,
  Physica B+C 102 B, 81-83 (1980).

• Cohesive properties of CaF₂ and UO₂ in the atomic sphere approximation
  P. J. Kelly and M. S. S. Brooks,
  J. Phys. C 13, L939-945 (1980).

• Band structure of the pseudo-one-dimensional compounds of type TlMo₃Se₃
  P. J. Kelly and O. K. Andersen,
  in Superconductivity in d- and f-band metals,
  edited by W. Buckel and W. Weber (Karlsruhe 1982), p.137-140.

• On the cohesive energy and charge density of Uranium Dioxide
  M. S. S. Brooks and P. J. Kelly,
  Solid State Commun. 45, 689 (1983).

• Large orbital-moment contribution to 5f band magnetism
  M. S. S. Brooks and P. J. Kelly,
  Phys. Rev. Lett. 51, 1708-1711 (1983).

• 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.

• Electronic properties of expanded Cesium
  P. J. Kelly and D. Glötzel,
  Phys. Rev. B 33, 5284-5293 (1986).

• 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.

• Electronic structure and ground state properties of the actinide dioxides
  P. J. Kelly and M. S. S. Brooks,
  J. Chem. Soc. Faraday Transactions II 83, 1189-1203 (1987).

• Magnetic anisotropy in Fe, Co and Ni
  G. H. O. Daalderop, P. J. Kelly, M. F. H. Schuurmans and H. J. F. Jansen,
  J. Phys. (Paris) Colloq. 49, C8-93 (1988).

• 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.

• Predicting the properties of materials: dream or reality ?
  M. F. H. Schuurmans, R. Coehoorn, R. Eppenga and P. J. Kelly,
  Philips Technical Review 44, 276 (1989).

• First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt and nickel
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  Phys. Rev. B 41, 11919-11937 (1990).

• First-principles calculation of the magnetic anisotropy energy of Co_n/X_m multilayers
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  Phys. Rev. B 42, 7270-7273 (1990).

• 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).

• First-principles calculation of the magnetocrystalline anisotropy energy of Co_n/Pd_m
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  in Science and Technology of Nanostructured Magnetic Materials,
  edited by G. C. Hadjipanayis and G. A. Prinz,
  Nato Advanced Study Institutes Ser. (Plenum, New York, 1991), p185-190.

• 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.

• Magnetocrystalline anisotropy and orbital moment in transition metal compounds
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  Phys. Rev. B 44, 12054-12057 (1991).

• Prediction and confirmation of perpendicular magnetic anisotropy in Co/Ni multilayers
  G. H. O. Daalderop, P. J. Kelly and F. J. A. den Broeder,
  Phys. Rev. Lett. 68, 682-685 (1992).

• Magnetocrystalline anisotropy of RECo₅ compounds
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  J. Magn. Magn. Mater. 104-107, 737-738 (1992).

• 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).

• Structure and properties of polymers calculated by ab-initio molecular dynamics
  G. Brocks, P. J. Kelly and R. Car,
  Synthetic Metals 55-57, 4243-4248 (1993).

• 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).

• First-principles calculation of the magnetic anisotropy energy of Co/X multilayers
  P. J. Kelly and G. H. O. Daalderop,
  Journal of the Magnetics Society of Japan 17, 728-740 (1993).

• Comment on State-Tracking First-Principles Determination of Magnetocrystalline Anisotropy
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  Phys. Rev. Lett. 71, 2165 (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.

• Scattering theory of perpendicular transport in metallic multilayers
  G. E. W. Bauer, A. Brataas, K. M. Schep and P. J. Kelly,
  J. Appl. Phys. 75, 6704-6708 (1994).

• 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).

• Magnetic anisotropy of a free-standing Co monolayer and of Co monolayer-containing multilayers
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  Phys. Rev. B 50, 9989-10003 (1994).

• Magnetic anisotropy from first principles
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  in Ultrathin Magnetic Structures I,
  edited by J. A. C. Bland and B. Heinrich (Springer-Verlag, Berlin, 1994), p.40-65.

• Giant magnetoresistance from first principles
  K. M. Schep, P. J. Kelly and G. E. W.Bauer,
  J. Magn. Magn. Mater. 140-144, 503-504 (1995).

• Giant magnetoresistance without defect scattering
  K. M. Schep, P. J. Kelly and G. E. W. Bauer,
  Phys. Rev. Lett. 74, 586-589 (1995).

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

• Perpendicular Anisotropy of Multilayers: Recent Insights
  M. T. Johnson, R. Jungblut, P. J. Kelly and F. J. A. den Broeder,
  J. Magn. Magn. Mater. 148, 118-124 (1995).

• Mesoscopic aspects of the Giant MagnetoResistance
  G. E. W. Bauer, K. M. Schep and P. J. Kelly,
  J. Magn. Magn. Mater. 151, 369-373 (1995).

• Giant magnetoresistance and electronic structure
  K. M. Schep, P. J. Kelly and G. E. W. Bauer,
  in Magnetic Ultrathin Films, Multilayers and Surfaces,
  edited by E. E. Marinero, B. Heinrich, W. F. Egelhoff, Jr., A. Fert, H. Fujimori, G. Güntherodt, R. L. White,
  Materials Research Society Symposium Proceedings Vol. 384, 305-310 (1995)

• Ballistic giant magnetoresistance
  K. M. Schep, P. J. Kelly and G. E. W. Bauer,
  J. Magn. Magn. Mater. 156, 385-386 (1996).

• Magnetocrystalline anisotropy of RECo₅ compounds
  G. H. O. Daalderop, P. J. Kelly and M. F. H. Schuurmans,
  Phys. Rev. B 53, 14415-14433 (1996).

• 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).

• Theoretical prediction of the structure of insulating YH₃
  P. J. Kelly, J. P. Dekker and R. Stumpf,
  Phys. Rev. Lett. 78, 1315-1318 (1997).

• Interface resistances of magnetic multilayers
  K. M. Schep, J. B. A. N. van Hoof, P. J. Kelly, G. E. W. Bauer, and J. E. Inglesfield,
  Phys. Rev. B 56, 10805-10808 (1997).

• Kelly, Dekker and Stumpf reply to Comment on "Theoretical Prediction of the Structure of Insulating YH₃"
  P. J. Kelly, J. P. Dekker and R. Stumpf,
  Phys. Rev. Lett. 79, 2920-2921 (1997).

• Ab initio magnetoresistance in magnetic domain walls
  J. B. A. N. van Hoof, K. M. Schep, P. J. Kelly and G. E. W. Bauer,
  J. Magn. Magn. Mat. 177-181, 188-192 (1998).

• Theory of interface resistances
  K. M. Schep, J. B. A. N. van Hoof, P. J. Kelly, G. E. W. Bauer and J. E. Inglesfield,
  J. Magn. Magn. Mat. 177-181, 1166-1167 (1998).

• Optical transmission spectroscopy of switchable Yttrium Hydride films
  M. Kremers, N. J. Koeman, R. Griessen, P. H. L. Notten, R. Tolboom, P. J. Kelly and P. A. Duine,
  Phys. Rev. B 57, 4943-4949 (1998).

• Ballistic transport and electronic structure
  K. M. Schep, P. J. Kelly, and G. E. W. Bauer,
  Phys. Rev. B 57, 8907-8926 (1998).

• Ballistic electron transport through magnetic domain walls
  J. B. A. N. van Hoof, K. M. Schep, A. Brataas, G. E. W. Bauer and P. J. Kelly,
  Phys. Rev. B 59, 138-141 (1999).

• Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene
  J. W. van der Horst, P. A. Bobbert, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Synthetic Metals 101, 333-334 (1999).

• Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening
  J. W. van der Horst, P. A. Bobbert, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Phys. Rev. Lett. 83, 4413-4416 (1999).

• Ab initio prediction of the electronic and optical excitations in polythiophene: Isolated chains versus bulk polymer
  J. W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Phys. Rev. B 61, 15817-15826 (2000).

• Parameter-free quasi-particle calculations for YH₃
  P. van Gelderen, P. A. Bobbert, P. J. Kelly and G. Brocks,
  Phys. Rev. Lett. 85, 2989-2992 (2000).

• Interface resistance of disordered magnetic multilayers
  K. Xia, P. J. Kelly, G. E. W. Bauer, I. Turek, J. Kudrnovsky and V. Drchal,
  Phys. Rev. B 63, 064407, 1-4 (2001).

• The phonon spectrum of YH₃: Evidence for a broken symmetry structure
  P. van Gelderen, P. J. Kelly and G. Brocks,
  Phys. Rev. B 63, 100301, 1-4 (2001).

• Many-body solid-state methods for the calculation of the electronic and optical properties of conjugated polymers
  J.-W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brocks, P. J. Kelly,
  L. D. A. Siebbeles, J. M. Warman and G. Gelinck
  Synthetic Metals 119, 209-210 (2001).

• Semiclassical concepts in magnetoelectronics
  G. E. W. Bauer, Y. V. Nazarov, D. H. Hernando, A. Brataas, K. Xia and P. J. Kelly,
  Materials Science and Engineering B 84, 31-36 (2001).

• CaB₆: A new semiconducting material for Spin Electronics
  H. J. Tromp, P. van Gelderen, P. J. Kelly, G. Brocks and P. A. Bobbert,
  Phys. Rev. Lett. 87, 016401, 1-4 (2001).

• Spin torques in ferromagnetic/normal-metal structures
  K. Xia, P. J. Kelly, G. E. W. Bauer, A. Brataas and I. Turek,
  Phys. Rev. B 65, 220401, 1-4 (2002).

• Parameter-free calculation of single-particle electronic excitations in YH₃
  P. van Gelderen, P. A. Bobbert, P. J. Kelly, G. Brocks and R. Tolboom,
  Phys. Rev. B 66, 075104, 1-13 (2002).

• Excitons in conjugated polymers from first principles
  J.-W. van der Horst, P. A. Bobbert, W. F. Pasveer, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Comp. Phys. Comm. 147, 331-334 (2002).

• Scattering theory of interface resistance in magnetic multilayers
  G. E. W. Bauer, K. M. Schep, K. Xia and P. J. Kelly,
  J. Phys. D 35, 2410-2414 (2002).

• Spin-dependent transparency of ferromagnet/superconductor interfaces
  K. Xia, P. J. Kelly, G. E. W. Bauer and I. Turek,
  Phys. Rev. Lett. 89, 166603, 1-4 (2002).

• Spin injection through an Fe/InAs interface
  M. Zwierzycki, K. Xia, P. J. Kelly, G. E. W. Bauer and I. Turek,
  Phys. Rev. B 67, 092401, 1-4 (2003).

• Spin-injection through an Fe/InAs interface
  M. Zwierzycki, K. Xia, P. J. Kelly, G. E. W. Bauer and I. Turek,
  phys. stat. sol.(a) 196, 25–28 (2003).

• Structural and dynamical properties of YH₃
  P. van Gelderen, P. J. Kelly and G. Brocks,
  Phys. Rev. B 68, 094302, 1-13 (2003).

• Dynamic Ferromagnetic Proximity Effect in Photoexcited Semiconductors
  G. E. W. Bauer, A. Brataas, Y. Tserkovnyak, B. I. Halperin, M. Zwierzycki and P. J. Kelly,
  Phys. Rev. Lett. 92, 126601, 1-4 (2004).

• First-principles study of magnetization relaxation enhancement and spin transfer in thin magnetic films
  M. Zwierzycki, Y. Tserkovnyak, P. J. Kelly, A. Brataas and G. E. W. Bauer,
  Phys. Rev. B 71, 064420, 1-11 (2005).

• Conductance calculations for quantum wires and interfaces: Mode matching and Greens functions
  P. A. Khomyakov, G. Brocks, V. Karpan, M. Zwierzycki, and P. J. Kelly
  Phys. Rev. B 72, 035450 (2005)

• Spin accumulation and decay in magnetic Schottky barriers
  G. E.W. Bauer, Y.Tserkovnyak, A.Brataas, J.Ren, K.Xia, M. Zwierzycki and P. J. Kelly
  Phys. Rev. B 72, 155304 (2005)
   

• First-principles scattering matrices for spin transport
  K. Xia, M. Zwierzycki, M. Talanana, P. J. Kelly, G. E. W. Bauer
  Phys. Rev. B 73, 064420 (2006)

• Non-collinear magnetoelectronics
  Arne Brataas, Gerrit E.W. Bauer, Paul J. Kelly
  Physics Reports 427, 157 – 255 (2006)

update Apr 2006