CONDENSED MATTER THEORY GROUP

PROF. DR. HABIL. CATHY STAMPFL

CONTACT DETAILS

School of Physics A28, Room 343
The University of Sydney, Australia
Phone: +61 2 935 15901
Fax: +61 2 935 17726
Email: stampfl@physics.usyd.edu.au

 

RESEARCH INTERESTS

Adsorption on metal surfaces, chemical reactions at surfaces, oxidation/corrosion of metal surfaces, surface phase transitions, superhard nitride-based materials for hard coatings, dilute magnetic III-Nitrides, doping and defects in III-Nitrides.

CODES

RECENT PUBLICATIONS

  1. C. Stampfl, M.V. Ganduglia-Pirovano, K. Reuter, M. Scheffler, Catalysis and corrosion: the theoretical surface-science context . Surf. Sci. 500 , 368-394 (2002). [ Reprint download: pdf ]
  2. 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. [ Reprint download: pdf ]
  3. W. Li, C. Stampfl and M. Scheffler, Oxygen adsorption on Ag(111): A density-functional theory investigation, Phys. Rev. B 65, 075407 (2002). [ Reprint download: pdf ]
  4. 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). [ Reprint download: pdf ]
  5. C. Stampfl and M. Scheffler, Energy Barriers and Chemical Properties in the Coadsorption of Carbon monoxide and Oxygen, Phys. Rev. B 65, 155417 (2002). [ Reprint download: pdf ]
  6. 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). [ Reprint download: pdf ]
  7. 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). [ Reprint download: pdf ]
  8. 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). [ Reprint download: pdf ]
  9. 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). [ Reprint download: pdf ]
  10. 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). [ Reprint download: pdf ]
  11. 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). [ Reprint download: pdf ]
  12. J.-S. McEwen, S. H. Payne, and C. Stampfl , Phase diagram of O/Ru(0001) from first-principles Chem. Phys. Lett., 361 (2002) 317. [ Reprint download: pdf ]
  13. C. Stampfl and A. J. Freeman, Metallic to Insulating Nature of TaNX : Role of Ta- and N-vacancies, Phys. Rev. B 67, 064108 (2003). [ Reprint download: pdf ]
  14. 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). [ Reprint download: pdf ]
  15. 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). [ Reprint download: pdf ]
  16. 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). [ Reprint download: pdf ]
  17. 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. Vol.750, in press.
  18. K. Reuter, C. Stampfl and M. Scheffler, Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions, to appear in Handbook of Materials Modeling, Volume 1, Fundamental Models and Methods, Vol. 1. (Ed.) Sidney Yip. Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0. [ Reprint download: pdf ]
  19. 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, 1923-1928 (2005). [ Reprint download: pdf ]
  20. C. Stampfl and A. J. Freeman, Stable and metastable structures of the multi-phase tantalum-nitride system, Phys. Rev. B. 71, 024111 (2005). [ Reprint download: pdf ]
  21. 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. [ Reprint download: pdf ]
  22. C. Stampfl , Invited: Surface Processes and Phase Transitions from ab initio Atomistic Thermodynamics and Statistical Mechanics, Catalysis Today 105, 17-35 (2005). [ Reprint download: pdf ]
  23. J. L.F. Da Silva, C. Stampfl , and M. Scheffler, Xe adsorption on metal surfaces: First-principles investigations, Phys. Rev. B 72, 075424 (2005). [ Reprint download: pdf ]
  24. X.Y. Cui, J. Medvedeva, A. J. Freeman, B. Delley, N. Newman, and C. Stampfl, Role of embedded clustering in dilute magnetic nitrides: Cr doped GaN, Phys. Rev. Lett. 95, 256404 (2005). [ Reprint download: pdf ]
  25. 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. [ Reprint download: pdf ]
  26. 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). [ Reprint download: pdf ]
  27. 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); selected for the May 15, 2006 issue of Virtual Journal of Nanoscale Science & Technology [ Reprint download: pdf ]
  28. 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) [ Reprint download: pdf ]
  29. 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). [ Reprint download: pdf ]
  30. 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). [ Reprint download: pdf ]
  31. A. Soon, M. Todorova, B. Delley and C. Stampfl, Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation, Phys. Rev. B 75 , 125420 (2007); selected for the April 2, 2007 issue of Virtual Journal of Nanoscale Science & Technology [ Reprint download: pdf ]
  32. H. Q. Shi, R. Asahi and C. Stampfl, Properties of gold oxides, Au2O3 and Au2O: First-principles Investigations, Phys. Rev. B, 75, 205125 (2007) [ Reprint download: pdf ]
  33. X.Y. Cui, J. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Spatial Distribution and Magnetism in Poly-Cr doped GaN: First-principles Investigations, Phys. Rev. B, 75 , 155205 (2007). [ Reprint download: pdf ]
  34. C. Stampfl, Predicting Surface Phase Transitions from Ab initio based Statistical Mechanics and Thermodynamics, Phase Transitions, 80, 311 (2007) [ Reprint download: pdf ]
  35. X.Y. Cui, D. Fernandez-Hevia, B. Delley, A. J. Freeman, and C. Stampfl,  Embedded clustering in Cr doped AlN: General Behavior for Dilute Magnetic III-Nitride Semiconductors? J. Appl. Phys. 101 , 103917 (2007) [ Reprint download: pdf ]
  36. X. Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, Neutral and charged embedded clusters of Mn in doped GaN from first principles, Phys. Rev. B 76 , 045201 (2007) [ Reprint download: pdf ]
  37. H. Q. Shi and C. Stampfl, First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111), Phys. Rev. B, 76, 075327 (2007) [ Reprint download: pdf ]
  38. J. L. F. Da Silva and C. Stampfl, Nature of Xenon adsorption on graphite: on-top versus hollow site preference, Phys. Rev. B, 76, 085301 (2007) [ Reprint download: pdf ]
  39. A. Soon, L. Wong, M. Lee, M. Todorova, B. Delley and C. Stampfl, Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles, Surf. Sci., 601, 4775 (2007) [ Reprint download: pdf ]
  40. A. Soon, M. Todorova, B. Delley and C. Stampfl, Surface oxides of the oxygen-copper system: Precursors to the bulk oxide phase?, Surf. Sci., 601, 5809 (2007). [ Reprint download: pdf ]
  41. J. L. F. Da Silva and C. Stampfl, Trends in rare-gas atom (He, Ne, Ar, Kr, Xe) adsorption on the Pd(111)-(√3 x √3)R30o: An all-electron density-functional theory study, Phys. Rev. B 77, 045401 (2008). [ Reprint download: pdf ]
  42. S. Piccinin, C. Stampfl, and M. Scheffler, First-principles investigation of Ag-Cu alloy surfaces in and oxidizing environment, Phys. Rev. B 77 , 075426 (2008). [ Reprint download: pdf ]
  43. A. Das Arulsamy, A. Soon and C. Stampfl, Transport properties of YBa2Cu3O7-δ superconductors and electronic structure of Cu2O surfaces, to appear in YBCO Superconductors Research Advances, NOVA Science Publishers, New York (2008), accepted.
  44. D. J. Carter, J. D. Gale, B. Delley, and C. Stampfl, Geometry and diameter dependence of the electronic and physical properties of Gallium Nitride nanowires from first principles, Phys. Rev. B 77, 115349 (2008) [ Reprint download: pdf ]
  45. A. Soon, L. Wong, B. Delley, and C. Stampfl, Morphology of copper particles in a nitrogen atmosphere: A first-principles investigation, Phys. Rev. B 77, 125423 (2008). [ Reprint download: pdf ]
  46. H. Q. Shi and C. Stampfl, Shape and surface structure of gold nanoparticles under oxidizing conditions, Phys. Rev. B, 77, 094127 (2008) [ Reprint download: pdf ]
  47. X. M. Duan and C. Stampfl, Vacancies and interstitials in Indium Nitride: Vacancy clustering and molecular bond-like formation from first-principles, Phys. Rev. B, 79, 174202 (2009)
  48. X. M. Duan and C. Stampfl, Nitrogen vacancies in InN: Vacancy clustering and metallic bond-like formation from first-principles, Phys. Rev. B, 77, 115207 (2008). [ Reprint download: pdf ]
  49. C. Stampfl, A. Soon, S. Piccinin, H. Q. Shi and H. Zhang, Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment, J. Phys.: Conden. Matter, 20, 184021 (2008). [ Reprint download: pdf ]
  50. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Stability, structure and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111), Phys. Rev. B 78, 045436 (2008) [ Reprint download: pdf ]
  51. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Aluminum adsorption on Ir(111) at a quarter monolayer coverage: A first-principles study, Appl. Surf. Sci., 254, 7655 (2008) [ Reprint download: pdf ]
  52. S. Piccinin, C. Stampfl, and M. Scheffler, Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study, Surf. Sci. 603, 1467 (2009)
  53. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon, and C. Stampfl , 2-Chlorophenol Adsorption on Cu2O(110)CuO: A First-Principles Density-Functional Study, J. Chem. Phys. 130 184505 (2009)
  54. X.-Y. Cui, J. E. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Built-in electric field assisted spin injection in Cr and Mn δ-layer doped AlN/GaN(0001) heterostructures from first-principles, Phys. Rev. B, 78, 245317 (2008).
  55. Aloysius Soon, X.-Y. Cui, Bernard Delley, Su-Huai Wei, and C. Stampfl, Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO Phys. Rev. B 79 035205 (2009)
  56. X. M. Duan and C. Stampfl, Defect complexes and cluster doping of InN: First-principles investigations Phys. Rev. B 79, 035207 (2009)
  57. D. J. Carter and C. Stampfl, Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles, Phys. Rev. B 79, 195302 (2009)
  58. X. M. Duan and C. Stampfl, M. M. M. Bilek, and D. R. McKenzie, Co-doping of aluminium and gallium with nitrogen in ZnO: A comparative first-principles investigation, Phys. Rev. B 79, 235208 (2009)
  59. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, Tunnel magnetoresistance in trilayer junctions from first-principles: Cr -layer doped GaN/AlN/GaN (0001) accepted in Journal of Magnetism and Magnetic Materials
  60. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions, J. Appl. Phys. 106, 043711 (2009)
  61. C. Stampfl and D. Carter, Book Chapterr, Gallium Nitride Nanowires, To appear in the Handbook of Nanophysics. Editor K. Sattler, Taylor & Francis
  62. M. Fronzi, A. Soon, B. Delley, E. Traversa, and C. Stampfl, Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation, J. Chem. Phys. 131 104701 (2009)
  63. M. Fronzi, S. Piccinin, B. Delley, E. Traversa, and C. Stampfl, Water adsorption on the stoichiometric and reduced CeO2(111) surface: A first-principles investigation, J. Phys. Chem. Chem. Phys. 11 9188 (2009)
  64. X. M. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl, A Density Functional Study of Oxygen on Cu(100) and Cu(110) Surfaces, submitted to Phys. Rev. B.
  65. K. P. Bohnen, R. Heid, L. Pintschovius, A. Soon and C. Stampfl, Ab initio lattice dynamics and thermal expansion of cuprous oxide, Cu2O, submitted to Phys. Rev. B.
  66. C. Stampfl and S. Piccinin, Book Chapter, Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches, John Wiley & Sons.
  67. S. Piccinin, S. Zafeiratos, C. Stampfl, T. W. Hansen, M. Havecker, D. Teschner, V. I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlogl, and M. Scheffler, An alloy catalyst in a reactive environment: the example of Ag-Cu particles for ethylene epoxidation, submitted.
  68. D. Carter, M. Puckeridge, B. Delley, and C. Stampfl, Quantum confinement effects in gallium nitride nanostructures: ab initio investigations, Nanotechnology 20, 425401 (2009)a
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