Peter A. Schultz - Research publications

 Peter A. Schultz < paschul@sandia.gov >
Sandia National Laboratories
Albuquerque, NM 87185
  1. "A valence bond theory of off-center impurities in silicon"
    R.P Messmer and P.A. Schultz, Solid State Commun. 52, 563 (1984).
  2. "Valence bond theory of off-center impurities in silicon: Substitutional nitrogen"
    P.A. Schultz and R.P. Messmer, Phys. Rev. B 34, 2532 (1986).
  3. "Theoretical evidence for 'bent-bonds' in the CO2 molecule"
    R.P. Messmer, P.A. Schultz, R.C. Tatar, and H.-J. Freund, Chem. Phys. Lett. 126, 176 (1986).
  4. "New theoretical description of the carbon-carbon triple bond"
    R.P. Messmer and P.A. Schultz, Phys. Rev. Lett. 57, 2653 (1986).
  5. "A generalized valence bond description of the bonding in [1.1.1]propellane"
    R.P. Messmer and P.A. Schultz, J. Am. Chem. Soc. 108, 7407 (1986).
  6. "Are there pi bonds in benzene?"
    P.A. Schultz and R.P. Messmer, Phys. Rev. Lett. 58, 2416 (1987).
  7. "K-CO on transition metals: A local ionic interaction"
    P.A. Schultz, C.H. Patterson, and R.P. Messmer, J. Vac. Sci. Technol. A 5, 1061 (1987).
  8. "Letter to the Editor"
    R.P. Messmer and P.A. Schultz, Nature 329, 492 (1987).
  9. "Reply to Comment on 'New theoretical description of the carbon-carbon triple bond' "
    R.P. Messmer and P.A. Schultz, Phys. Rev. Lett. 60, 860 (1988).
  10. "Generalized valence bond description of multiple bonds"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 110, 8258 (1988).
  11. "Shifts in XPS levels in ionic adsorbate levels due to electrostatic effects"
    P.A. Schultz and R.P. Messmer, Surf. Sci. 209, 229 (1989).
  12. "Photoelectron spectroscopy and chemical bonding from a valence bond viewpoint"
    R.P. Messmer, P.A. Schultz, C.H. Patterson, and H. Wang, in "The challenge of d and f electrons", edited by D.R. Salahub and M.C. Zerner (ACS, Washington DC, 1989).
  13. "Toward understanding photoemission in K+CO coadsorption systems"
    P.A. Schultz, J. Vac. Sci. Technol. A 8, 2425 (1990).
  14. "Long-range poisoning of D2 dissociative chemisorption on Pt(111) by coadsorbed K"
    J.K. Brown, A.C. Luntz, and P.A. Schultz, J. Chem. Phys. 95, 3767 (1991).
  15. "Bent multiple bonds in normal and hypervalent molecules"
    P.A. Schultz and R.P. Messmer, in "Molecules in Natural Science and Medicine", edited by Z.B. MaksiO(c,+) and M. Eckert-MaksiO(c,+) (Ellis Horwood, New York 1991).
  16. "Interstitial electron model for the lattice dynamics in Ni3Al"
    P.A. Schultz and R.P. Messmer, Phys. Rev. B 45, 7467 (1992).
  17. "Bonding and brittleness in B2 structure 3d transition metal aluminides: Ionic, directional, or does it make a difference?"
    P.A. Schultz and J.W. Davenport, Scripta Metall. 27, 629 (1992).
  18. "Calculations of systematics in B2 structure 3d transition metal aluminides"
    P.A. Schultz and J.W. Davenport, J. Alloys and Compounds 197, 229-242 (1993).
  19. "The nature of multiple bonds I: sp-bonds vs. bent bonds, a computational survey"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 115, 10925 (1993).
  20. "The nature of multiple bonds II: Significance of the perfect pairing approximation"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 115, 10938 (1993).
  21. "The nature of multiple bonds III: Benzene, bent bonds, and resonance"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 115, 10943 (1993).
  22. "Computers and Crystals: On the connection between materials physics and computing"
    J.W. Davenport, P.A. Schultz, and F. Evans, Comp. Mater. Sci. 2, 67 (1994).
  23. "Basis-set convergence of highly defected sites in amorphous carbon"
    J.S. Nelson, E.B. Stechel, A.F. Wright, S.J. Plimpton, P.A. Schultz and M.P. Sears, Phys. Rev. B 52, 9354 (1995).
  24. "Ab initio ammonia and CO lateral interactions on Pt(111)"
    D.R. Jennison, P.A. Schultz, and M.P. Sears, Phys. Rev. Lett. 77, 4828 (1996).
  25. "Ab initio calculations of Ru, Pd, and Ag cluster with 55, 135, and 140 atoms"
    D.R. Jennison, P.A Schultz, M.P. Sears, J. Chem. Phys. 106, 1856 (1997).
  26. "DIET in the bulk: evidence for hot electron cleavage of Si-H bonds in SiO2 films"
    D.R. Jennison, J.P. Sullivan, P.A. Schultz, M.P. Sears, and E.B. Stechel, Surf. Sci. 390, 112 (1997).
  27. "All-atom ab initio energy minimization of the kaolinite crystal structure"
    J.D. Hobbs, R.T. Cygan, K.L. Nagy, P.A. Schultz, and M.P Sears, Amer. Mineralogist 82, 657-662 (1997).
  28. "Effects of basis set quality on the prediction of structures, energies, and properties of amorphous tetrahedral carbon"
    P.A. Schultz and E.B. Stechel, Phys. Rev. B 57, 3295 (1998).
  29. "Unusual structural relaxation for rare-earth impurities in sapphire: bn initio study of lanthanum"
    C. Verdozzi, D.R. Jennison, P.A. Schultz, M.P. Sears, J.C. Barbour, and B.G. Potter, Phys. Rev. Lett. 80, 5615 (1998).
  30. "Molecular orientation with visible light: reflectance-anisotropy spectroscopy of 3-thiophene carboxylate on Cu(110) surfaces"
    B.G. Frederick, R.J. Cole, J.R. Power, C.C. Perry, Q. Chen, N.V. Richardson, P. Weightman, C. Verdozzi, D.R. Jennison, P.A. Schultz, and M.P. Sears, Phys. Rev. B 58, 10883 (1998).
  31. "Generating structural models of amorphous tetrahedral carbon: basis set dependencies"
    P.A. Schultz and E.B. Stechel, in "Covalently Bonded Disordered Thin-Film Materials", edited by M.P. Siegal, W.I. Milne, and J.E. Jaske, MRS Symposia Proc. 498, 11 (1998).
  32. "The electron transport mechanism in amorphous tetrahedrally-coordinated carbon films"
    J.P. Sullivan, T.A. Friedman, R.G. Dunn, E.B. Stechel, P.A. Schultz, M.P. Siegal, and N. Missert, in "Covalently Bonded Disordered Thin-Film Materials", edited by M.P. Siegal, W.I. Milne, and J.E. Jaske, MRS Symposia Proc. 498, 97 (1998).
  33. "Valence and atomic size dependent exchange barriers in vacancy-mediated dopant diffusion"
    J.S. Nelson, P.A. Schultz, and A.F. Wright, Appl. Phys. Lett. 73, 247 (1998).
  34. "Small rings and amorphous tetrahedral carbon"
    P.A. Schultz, K. Leung, and E.B. Stechel, Phys. Rev. B 59, 733 (1999).
  35. "Sapphire(0001) surface, clean and with d-metal overlayers"
    C. Verdozzi, D.R. Jennison, P.A. Schultz, and M.P. Sears, Phys. Rev. Lett. 82, 799 (1999).
  36. "Ab initio structural predictions for ultrathin aluminum oxide films on metallic substrates"
    D.R. Jennison, C. Verdozzi, P.A. Schultz, M.P. Sears, Phys. Rev. B 59, R15605 (1999).
  37. "A unified computational approach to oxide aging processes"
    H.P. Hjalmarson, P.A. Schultz, D.A. Bowman, and D.M. Fleetwood, in "Multiscale Modeling of Materials", edited by T. Diaz de la Rubia, T. Kaxiras, V. Butatov, N.M. Ghoniem, and R.Phillips, MRS Symposia Proc. 538, 257-262 (MRS, Warrendale PA, 1999).
  38. "Oxygen induced restructuring of the TiO2(110) surface: A comprehensive study"
    M. Li, W. Hebenstreit, U. Diebold, M.A. Henderson, D.R. Jennison, P.A. Schultz, and M.P. Sears, Surf. Sci. 437, 173-190 (1999).
  39. "Local electrostatic moments and periodic boundary conditions"
    P.A. Schultz, Phys. Rev. B 60, 1551 (1999).
  40. "Charged local defects in extended systems"
    P.A. Schultz, Phys. Rev. Lett. 84, 1942-1945 (2000).
  41. "Fast through-bond diffusion of nitrogen in silicon"
    P.A. Schultz and J.S. Nelson, Appl. Phys. Lett. 78, 736-738 (2001).
  42. "Unconstrained and constrained minimization, localization, and the Grassmann manifold: Theory and application to electronic structure"
    D. Raczkowski, C.Y. Fong, P.A. Schultz, R.A. Lippert, and E.B. Stechel, Phys. Rev. B 64, 155203 (2001).
  43. "Layer intermixing during metal/metal oxide adsorption: Ti/sapphire(0001)"
    C. Verdozzi, P.A. Schultz, R.Q. Wu, A.H. Edwards, and N. Kioussis, Phys. Rev. B 66, 125408 (2002).
  44. "Low-temperature annealing in tetrahedral amorphous carbon thin films observed by 13C NMR spectroscopy"
    T.M. Alam, T.A. Friedmann, P.A. Schultz, and D. Sebastiani, Phys. Rev. B 67, 245309 (2003).
  45. "Evidence for interstitial hydrogen as the dominant electronic defect in nanometer alumina films"
    D.R. Jennison, P.A. Schultz, and J.P. Sullivan, Phys. Rev. B 69, 041405 (2004).
  46. "BaO/W(111) thermionic emitters and the effects of Sc, Y, La, and the density functional used in computations"
    D.R. Jennison, P.A. Schultz, D.B. King, and K.R. Zavedil, Surf. Sci. 549, 115 (2004).
  47. "Spontaneous ionization of hydrogen atoms at the Si-SiO2 interface"
    A.H. Edwards, P.A. Schultz, and H.P. Hjalmarson, Phys. Rev. B 69, 125318 (2004).
  48. "Designing meaningful density functional calculations in material science--A primer"
    Ann E. Mattsson, Peter A. Schultz, Michael P. Desjarlais, Thomas R. Mattsson, and Kevin Leung, Modelling Simul. Mater. Sci. Eng. 13, R1-R31 (2005).
    (Invited Topical Review article)
  49. "Theory of persistent, p-type, metallic conduction in c-GeTe"
    Arthur H. Edwards, Andrew C. Pineda, Peter A. Schultz, Marcus G. Martin, Aidan P. Thompson, and Harold P. Hjalmarson, J. Phys. Cond. Matter 17, L329-335 (2005).
  50. "Density functional theory study of the geometry, energetics and reconstruction process of Si(111) surfaces"
    Santiago D. Solares, Siddharth Dasgupta, Yong-Hoon Kim, Charles B. Musgrave, Peter A. Schultz, and William A. Goddard III, Langmuir 21, 12404-12414 (2005).
  51. "Electronic structure of intrinsic defects in crystalline germanium telluride"
    Arthur H. Edwards, Andrew C. Pineda, Peter A. Schultz, Marcus G. Martin, Aidan P. Thompson, Harold P. Hjalmarson, and Cyrus J. Umrigar, Phys. Rev. B 73, 045210 (2006).
  52. "Density functional theory and DFT+U study of transition metal porphine adsorbed on Au(111) surfaces and effects of applied electric field"
    Kevin Leung, Susan B. Rempe, Peter A. Schultz, Eduardo M. Spoviero, Victor S. Batista, Michael E. Chandross, and Chris J. Medforth, J. Am. Chem. Soc. 128, 3659-3668 (2006).
  53. "Nonequivalence of the generalized gradient approximations PBE and PW91"
    Ann E. Mattsson, Rickard Armiento, Peter A. Schultz, and Thomas R. Mattsson, Phys. Rev. B 73, 195123 (2006).
  54. "Theory of defect levels and the 'band gap problem' in silicon"
    Peter A. Schultz, Phys. Rev. Lett. 96, 246401 (2006).
  55. "First-principles approach for the charge-transport characteristics of monolayer molecular electronic devices: Application to hexanedithiolate devices"
    Yong-Hoon Kim, Jamil Tahir-Kheli, Peter A. Schultz, and William A. Goddard III, Phys. Rev. B 73, 235419 (2006).
  56. "Dose-rate dependence of radiation-induced interface trap density in silicon bipolar transistors"
    H.P. Hjalmarson, R.L. Pease, C.E. Hembree, R.M. Van Ginhoven, and P.A. Schultz, Nucl. Instr. and Meth. B 250, 269 (2006).
  57. "Electrical effects of transient neutron irradiation of devices"
    H.P. Hjalmarson, R.L. Pease, R.M. Van Ginhoven, P.A Schultz, and N.A. Modine, Nucl. Instr. and Meth. B 255, 114 (2007).
  58. "Reactivities of ultrathin alumina films exposed to intemediate pressures of H2O: Substrate-mediate mechanism for growth and loss of surface order"
    J. Kelber, N. Magtoto, C. Vamala, M. Jain, D.R. Jennison, and P.A. Schultz, Surf. Sci. 601, 3464-3471 (2007).
  59. "Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials"
    O. Anatole von Lilienfeld and Peter A. Schultz, Phys. Rev. B 77,115202 (2008).
  60. "First principles site occupation and migration of hydrogen, helium, and oxygen in beta-phase erbium hydride"
    R.R. Wixom, J.F. Browning, C.S. Snow, P.A. Schultz, and D.R. Jennison J. Appl. Phys. 103, 123708 (2008).
  61. "Schultz replies (to Comment on Theory of Defect Levels and the 'Band Gap Problem' in Silicon")
    P.A. Schultz, Phys. Rev. Lett. 103, 089702 (2008).
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Last updated: August 27, 2008