Publication List

  1. C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. L. Adams, and W. Moritz, Phys. Rev. Lett. 69, 1532 (1992). Identification of Stable and Metastable Adsorption Sites of K Adsorbed on Al(111).
  2. C. Stampfl, K. Kambe, J. D. Riley and D. F. Lynch, J. Phys.: Condens. Matter 4, 8461 (1992). Calculation of the complex bulk and surface-state band structure using the multislice matrix method.
  3. C. Stampfl, J. Burchhardt, M. Nielsen, D. L. Adams, M. Scheffler, H. Over, and W. Moritz, Surf. Sci. 287/288, 572 (1993). The structure of Al(111)-K-(sqrt 3 x sqrt 3)R30 determined by LEED: stable and metastable adsorption sites.
  4. C. Stampfl, K. Kambe, J. D. Riley and D. F. Lynch, J. Phys.: Condens. Matter 5, 8211 (1993). Angle-resolved photoemission theory for valence electrons: I. A calculation scheme by the multi-slice method.
  5. C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. L. Adams, and W. Moritz, Phys. Rev. B 49, 4959 (1994). A LEED structural analysis of Al(111)-K(sqrt 3 x sqrt 3)R30: Identification of Stable and Metastable Adsorption Sites.
  6. C. Stampfl, J. Neugebauer, and M. Scheffler, Surf. Sci. 307-309, 8 (1994). Alkali-metal adsorption on Al(111) and Al(100).
  7. J. Bormet, J. Neugebauer, C. Stampfl, and M. Scheffler, Max-Planck-Gesellschaft Jahrbuch 1993: Aktueller Forschungsschwerpunkt, Adsorption von Alkalimetallen auf Metallsubstraten: Unerwartete Adsorptionspl"atze und Phasen"uberg"ange.
  8. K. Kambe and C. Stampfl, Ultramicroscopy 55, 221 (1994). Non-local pseudopotentials in the multi-slice method of calculating electron wavefunctions in crystals.
  9. C. Stampfl, J. Neugebauer, and M. Scheffler, Surf. Rev. Lett. 1, 213 (1994). Theoretical evidence for unusual bonding geometry and phase transitions of Na on Al(001).
  10. M. E. Grillo, C. Stampfl, and W. Berndt, Surf. Sci. 317, 84 (1994). Low-energy electron-diffraction analysis of the (sqrt 7 x sqrt 7)R19.1-S adsorbate structure on the Pd(111) surface.
  11. C. Stampfl and M. Scheffler, Surf. Sci. 319, L23 (1994). Theoretical identification of a p(2 x 2) composite double layer ordered surface alloy of Na on Al(111).
  12. W. Berndt, D. Weick, C. Stampfl, A. M. Bradshaw, and M. Scheffler, Surf. Sci. 330, 182 (1995). The structure of the temperature dependent c(2 x 2) phases of Na on Al(001): A LEED intensity analysis.
  13. J. Burchhardt, M. M. Nielsen, D. L. Adams, E. Lundgren, J. N. Andersen, C. Stampfl, M. Scheffler, A. Schmalz, and J. Haase, Phys. Rev. Lett. 74, 1617 (1995). Formation and structural analysis of a surface alloy: Al(111)-(2 x 2)-Na.
  14. C. Stampfl and M. Scheffler, Surf. Rev. Lett. 2, 317 (1995). Theory of alkali metal adsorption on close-packed metal surfaces.
  15. C. Stampfl and M. Scheffler, Phys. Rev. B 54, 2868 (1996). Theoretical study of O adlayers on Ru(0001).
  16. C. Stampfl, Surf. Rev. Lett. 3, 1567 (1996) Density functional theory study of Na at Al(111) and O at Ru(0001).
  17. C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl, Phys. Rev. Lett. 77, 3371 (1996). Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001).
  18. C. Stampfl and M. Scheffler, Phys. Rev. Lett. 78, 1500 (1997). Anomalous Behavior of Ru for Catalytic Oxidation: A Theoretical Study of the Catalytic Reaction CO + 1/2O_2 -> CO_2.
  19. S. Mor'e, W. Berndt, C. Stampfl, and A. M. Bradshaw, Surf. Sci. Lett. 381, L589 (1997). New investigation of the Cu(110)-(2 x 3)-N adsorbate structure.
  20. C. Stampfl and M. Scheffler, Surf. Sci. 377-379, 808 (1997). The Carbon Monoxide Oxidation Reaction over Ru(0001).
  21. C. Stampfl and M. Scheffler, J. Vac. Sci. Technol. A 15, 1635 (1997). Mechanism of Efficient Oxidation of Carbon Monoxide at Ru(0001).
  22. C. Stampfl, K. Kambe, R. Fasel, P. Aebi, and M. Scheffler, Phys. Rev. B 57, 15251 (1998). Theoretical analysis of the electronic structure of the stable and metastable c(2 x 2) phases of Na on Al\,(001): Comparison with angle-resolved ultra-violet photoemission spectra.
  23. C. G. Van de Walle, C. Stampfl, and J. Neugebauer, Proc. 2nd Int. Conf. on Nitride Semiconductors (ICNS), Tokushima, Japan (1997). Theory of Doping and Defects in III-V Nitrides.
  24. C. Stampfl and C. G. Van de Walle, Appl. Phys. Lett. 72, 459 (1998). Doping of Al_xGa_{1-x}N.}
  25. C. Stampfl and C. G. Van de Walle, Mater. Res. Soc. Symp. Proc. 482, 905 (1999). Theoretical Study of Native Point Defects in AlN and InN.
  26. C. Stampfl and C. G. Van de Walle, Phys. Rev. B 57, R15052 (1998). Energetics and electronic strucutre of stacking faults in AlN, GaN, and InN.
  27. C. Stampfl, J. Neugebauer, and C. G. Van de Walle, Mater. Sci. & Engin. B 59, 253 (1999). Doping of Al_{x}Ga_{1-x}N alloys.
  28. C. G. Van de Walle, C. Stampfl, and J. Neugebauer, J. Cryst. Growth 189/190, 505 (1998). Theory of doping and defects in III-V nitrides.
  29. C. Stampfl and M. Scheffler, Israel J. Chem. 38, 409 (1998). Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory.
  30. C. G. Van de Walle, J. Neugebauer, and C. Stampfl in Chapter A9 of EMIS Data Review: Properties, Synthesis, Characterization, and Applications of Gallium Nitride and Related Compounds, 1998. Edited by J. Edgar, S. Strite, I. Akasaki, H. Amano, and C. Wetzel, EMIS Datareview Series No. 23 (INSPEC, IEE, 1999), pp. 275-280. Native defects, impurities, and doping in GaN and related compounds: general remarks.
  31. C. G. Van de Walle, J. Neugebauer, and C. Stampfl in Chapter A9 of EMIS Data Review: Properties, Synthesis, Characterization, and Applications of Gallium Nitride and Related Compounds, 1998. Edited by J. Edgar, S. Strite, I. Akasaki, H. Amano, and C. Wetzel, EMIS Datareview Series No. 23 (INSPEC, IEE, 1999), pp. 281-283. Native point defects in GaN and related compounds.
  32. S. R. Barman, C. Stampfl, P. H"aberle, and K. Horn, Phys. Rev. B 61, 12721 (2000). Photon-excited collective modes in a surface alloy
  33. C. Stampfl and C. G. Van de Walle. Phys. Rev. B 59, 5521 (1999). Density-functional Theory Calculations for the III-V nitrides using the local-density approximation and the generalized gradient approximation.
  34. C. Stampfl, H.J. Kreuzer, S.H. Payne, and M. Scheffler, Appl. Phys. A 69, 471 (1999). Challenges in predictive calculations of processes at surfaces: surface thermodynamics and catalytic reactions.
  35. C. Stampfl, H.J. Kreuzer, S.H. Payne, H. Pfn"ur, M. Scheffler, Phys. Rev. Lett. 83, 2993 (1999). Towards a first-principles theory of surface thermodynamics and kinetics.
  36. C. Stampfl, C. G. Van de Walle, D. Vogel, P. Kr"uger, and J. Pollmann, Phys. Rev. B 61, R7846 (2000). Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials.
  37. M. Bonn, S. Funk, Ch. Hess, D.N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, and G. Ertl, Science 285, 1042 (1999). Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001).
  38. C.G. Van de Walle, C. Stampfl, J. Neugebauer, M.D. McCluskey, and N.M. Johnson, MRS Internet J. Nitride Semicond. Res. 4S1, G10.4 (1999). Doping of AlGaN alloys.
  39. C. Stampfl and M. Scheffler, Surf. Sci. 433-435, 119 (1999). Density functional theory study of the catalytic oxidation of CO over transition metal surfaces.
  40. M. Scheffler and C. Stampfl, in: Handbook of Surface Science, Vol. 2: Electronic Structure, (Eds.) K. Horn, M. Scheffler. Elsevier, Amsterdam 1999. Theory of adsorption on metal substrates.
  41. C. G. Van de Walle, J. Neugebauer, C. Stampfl, M. D. McCluskey, and N. M. Johnson, Acta Physica Polonica A 96, 613 (1999).
  42. C. Stampfl., W. Mannstadt, R. Asahi, and A. J. Freeman, Phys. Rev. B 63, 155106 (2001). Electronic Structure, Energetics and Physical Properties of Early Transition Metal Mononitrides: DFT-LDA, -GGA, and -sX-LDA calculations using the FLAPW method.
  43. S. Lizzit, A. Baraldi, A. Groso, K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, M. Stichler, C. Keller, W. Wurth, and D. Menzel, Phys. Rev. B, 63, 205419 (2001), Surface core-level shifts and oxygen covered Ru(0001).
  44. C. Stampfl, M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler, to appear in Surf. Sci. 500, 368 (2002), special Volume. Catalysis and Corrosion: The Theoretical Surface Science Context.
  45. K. Reuter, C. Stampfl, M.V. Ganduglia-Pirovano, and M. Scheffler, Chem. Phys. Lett. 352, 311 (2002). Atomistic description of oxide formation on metal surfaces: the example of ruthenium.
  46. S. R. Barman, C. Stampfl, P. H"aberle, W. Iba~nez, Y. Q. Cai, and K. Horn, Phys. Rev. B, 64, 195410 (2001), Collective excitations in alkali metals on Al(111).
  47. W. Li, C. Stampfl and M. Scheffler, Oxygen adsorption on Ag(111): A density-functional theory investigation, Phys. Rev. B 65, 075407 (2002).
  48. K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler, Metastable precursors during the oxidation of the Ru(0001) Phys. Rev. B 65, 165403 (2002).
  49. C. Stampfl and M. Scheffler, Energy Barriers and Chemical Properties in the Coadsorption of Carbon monoxide and Oxygen, Phys. Rev. B 65, 155417 (2002).
  50. C. Stampfl, R. Asahi, and A. J. Freeman, Surface properties of the refractory-metal-nitride semiconductor, ScN: Screened-exchange LDA-FLAPW investigations, Phys. Rev. B 65, 161204(R) (2002).
  51. C. Stampfl and C. G. Van de Walle, Theoretical Investigation of Native Defects, Impurities, and Complexes in Aluminum Nitride, Phys. Rev. B 65, 155212 (2002).
  52. M. Todorova, W.X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler, The role of sub-surface oxygen in oxide formation at transition metal surfaces, Phys. Rev. Lett., 89, 096103 (2002).
  53. L. Yu, C. Stampfl, D. Marshall, T. Eshrich, V. Narayanan, J. M. Rowell, N. Newman, and A. J. Freeman, Mechanism and control of the metal to insulator transition in rocksalt tantalum nitride, Phys. Rev. B 65, 245110 (2002).
  54. J. L.F. Da Silva, C. Stampfl, and M. Scheffler, Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations, Phys. Rev. Lett. 90, 066104 (2003).
  55. M. Fuchs, J.L.F. Da Silva, C. Stampfl, J. Neugebauer, and M. Scheffler, Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation, Phys. Rev. B 65, 245212 (2002).
  56. J.-S. McEwen, S. H. Payne, and C. Stampfl, Phase diagram of O/Ru(0001) from first-principles Chem. Phys. Lett., 361 (2002) 317.
  57. C. Stampfl and A. J. Freeman, Metallic to Insulating Nature of TaNx: Role of Ta- and N-vacancies, Phys. Rev. B 67, 064108 (2003).
  58. W. Li, C. Stampfl and M. Scheffler, Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation, Phys. Rev. B 67, 045408 (2003).
  59. W. Li, C. Stampfl and M. Scheffler, Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst, Phys. Rev. Lett. 90, 256102 (2003).
  60. W. Li, C. Stampfl and M. Scheffler, Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics, Phys. Rev. B. 68, 165412 (2003).
  61. C. Stampfl and A. J. Freeman, Formation and stability of enhanced superhard nanostructured AlN/VN and AlN/TiN superlattice materials, Mater. Res. Soc. Symp. Proc. 750, 507 (2003).
  62. K. Reuter, C. Stampfl and M. Scheffler, Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions, in Handbook of Materials Modeling, Volume 1, Fundamental Models and Methods, Sidney Yip (Ed), Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0.
  63. M. Borg, C. Stampfl, A. Mikkelsen, J. Gustafson, E. Lundgren, M. Scheffler, and J. N. Andersen, Phase diagram of Al-Na surface alloys from first principles, ChemPhysChem, 6, 1923 (2005).
  64. C. Stampfl and A. J. Freeman, Stable and metastable structures of the multi-phase tantalum-nitride system, Phys. Rev. B. 71, 024111 (2005).
  65. J. Medvedeva, A. J. Freeman, X.Y Cui, C. Stampfl, and N. Newman, Half-metallicity and Efficient Spin-injection in AlN/GaN:Cr(0001) Heterostructur es, Phys. Rev. Lett. 94, 146602, 2005.
  66. C. Stampfl, Invited: Surface Processes and Phase Transitions from ab initio Atomistic Thermodynamics and Statistical Mechanics, Catalysis Today 105, 17 (2005).
  67. X.Y. Cui, C. Stampfl, J. Medvedeva, A. J. Freeman, B. Delley, and N. Newman, Role of embedded clustering in dilute magnetic nitrides: Cr doped GaN, Phys. Rev. Lett. 95, 256404 (2005).
  68. J. L.F. Da Silva, C. Stampfl, and M. Scheffler, Xe adsorption on metal surfaces: First-principles investigations, Phys. Rev. B 72, 075424 (2005).
  69. J. L.F. Da Silva, C. Stampfl, and M. Scheffler, Converged properties of clean metal surfaces by all-electron first-principles calculations, Surf. Sci. 600, 703 (2006).
  70. S. Hao, B. Delley, and C. Stampfl, Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations, Phys. Rev. B 74, 035402 (2006).
  71. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation, Phys. Rev. B 73, 165424 (2006).
  72. S. Hao, B. Delley, and C. Stampfl, Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard ``nc-TiN/a-Si3N4'' nanocomposites, Phys. Rev. B 74, 035424 (2006).
  73. X.Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, ``Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors'', Phys. Rev. Lett. 97, 016402 (2006).
  74. S. Hao, B. Delley, S. Veprek, and C. Stampfl, Superhard nitride-based nanocomposites: Role of interfaces and effect of impurities, Phys. Rev. Lett. 97, 086102 (2006).
  75. C. Stampfl, Predicting Surface Phase Transitions from Ab initio based Statistical Mechanics and Thermodynamics, in Phase Transitions, Taylor & Francis