CONDENSED MATTER THEORY GROUP

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. Stampf l and M. Scheffler, Phys. Rev. Lett. 78, 1500 (1997). Anomalous Behavior of Ru for Catalytic Oxidation: A Theoretical Study of the Catalytic Reaction CO + 1/2 O2 -> CO2.
  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 AlxGa1-xN.}
  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 AlxGa1-xN 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, M. Scheffler, Catalysis and corrosion: the theoretical surface-science context . Surf. Sci. 500 , 368-394 (2002).
  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. Vol.750, in press.
  62. 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.
  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, 1923-1928 (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, 17-35 (2005).
  67. J. L.F. Da Silva, C. Stampfl , and M. Scheffler, Xe adsorption on metal surfaces: First-principles investigations, Phys. Rev. B 72, 075424 (2005).
  68. 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).
  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); selected for the May 15, 2006 issue of Virtual Journal of Nanoscale Science & Technology
  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. 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).
  74. 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).
  75. 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
  76. H. Q. Shi, R. Asahi and C. Stampfl, Properties of gold oxides, Au2O3 and Au2O: First-principles Investigations, Phys. Rev. B, 75, 205125 (2007)
  77. 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).
  78. C. Stampfl, Predicting Surface Phase Transitions from Ab initio based Statistical Mechanics and Thermodynamics, Phase Transitions, 80, 311 (2007)
  79. 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)
  80. 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)
  81. 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)
  82. 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)
  83. 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).
  84. 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).
  85. 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).
  86. 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).
  87. 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.
  88. 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).
  89. 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).
  90. H. Q. Shi and C. Stampfl, Shape and surface structure of gold nanoparticles under oxidizing conditions, Phys. Rev. B, 77, 094127 (2008).
  91. 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)
  92. 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).
  93. 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).
  94. 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).
  95. 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).
  96. S. Piccinin, C. Stampfl, and M. Scheffler, Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study, Surf. Sci. 603, 1467 (2009)
  97. 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)
  98. 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).
  99. 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)
  100. X. M. Duan and C. Stampfl, Defect complexes and cluster doping of InN: First-principles investigations Phys. Rev. B 79, 035207 (2009)
  101. 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)
  102. 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)
  103. 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).
  104. C. Stampfl and D. Carter, Book Chapter, Gallium Nitride Nanowires, In the Handbook of Nanophysics. Volume 4, Nanotubes and Nanowires. Editor K. D. Sattler, Taylor & Francis, Published 16th September 2010 by CRC Press.
  105. 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)
  106. 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)
  107. 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.
  108. D. Carter, M. Puckeridge, B. Delley, and C. Stampfl, Quantum confinement effects in gallium nitride nanostructures: ab initio investigations, Nanotechnology 20, 425401 (2009).
  109. 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). Journal of Magnetism and Magnetic Materials, 322, 395 (2010)
  110. 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, Phys. Rev. B 81, 075430 (2010)
  111. C. Stampfl and S. Piccinin, Book Chapter, Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches, i John Wiley & Sons.
  112. 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, Phys. Rev. Lett. 104, 035503 (2010)
  113. M. J. Gladys, I. Kambali, M. A. Karolewski, A. Soon, C. Stampfl, and D. J. O'Connor, Comparison of Hydrogen and Deuterium Adsorption on Pd(100), J. Chem. Phys. 132 024714 (2010)
  114. X. Y. Cui, B. Delley and C. Stampfl, Bandgap engineering of polar and non-polar GaN/AlN superlattices from first principles, J. Appl. Phys. 108, 103701 (2010)
  115. S. Piccinin and C. Stampfl, Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang Landau Monte Carlo calculations, Phys. Rev. B 81, 155427 (2010)
  116. X. Y. Cui, D. J. Carter, B. Delley, S. H. Wei, A. J. Freeman, M. Fuchs, and C. Stampfl, Continuously tunable bandgap in GaN/AlN (0001) superlattices via built-in electric field, Phys. Rev. B 81, 155301 (2010)
  117. K. Chuasiripattana, O. Warschkow, B. Delley, and C. Stampfl, Reaction Intermediates of Methanol Synthesis and the Water-Gas-Shift Reaction on the ZnO(0001) Surface, Surf. Sci. 604, 1742 (2010).
  118. T.E. Derry, N.W. Makau, and C. Stampfl, Oxygen adsorption on the (1x1) and the (2x1) reconstructed C(111) surfaces: A density functional theory study, J. Phys. Conden. Matt. 22, 265007 (2010).
  119. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon and C. Stampfl, Adsorption of 2-chlorophenol on Cu2O(111)-CuCUS: A first-principles density functional study, Appl. Surf. Sci. 256, 4764 (2010)
  120. C. Stampfl, T.E. Derry, and N.W. Makau, Interaction of diamond (111)-(1x1) and (2x1) surfaces with an OH environment: A First-principles study, J. Phys. Conden. Matt. 22, 475005 (2010)
  121. M. J. Lyle, O. Warschkow, B. Delley, and C. Stampfl, Coverage and Charge-State Dependent Adsorption of Carbon Monoxide on the Zinc Oxide (0001) Surface, Phys. Rev. B 82, 165401 (2010)
  122. S. Piccinin, N. L. Nguyen, C. Stampfl, S. de Gironcoli, and M. Scheffler, First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles, Invited, J. Mater. Chem. 20, 10521 (2010)
  123. X.M. Duan, C. Stampfl, M. M. M. Bilek, D. R. McKenzie and Su-Huai Wei, Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors, Phys. Rev. B 83, 085202 (2011)
  124. O. Warschkow, K. Chuasiripattana, M.J. Lyle, B. Delley, and C. Stampfl, The Cu/ZnO(0001) surface under oxidating and reducing conditions : A first principles survey of structures, Phys. Rev. B 84, 125311 (2011).
  125. C.C. Shieh, X.Y. Cui, B. Delley and C. Stampfl, Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations, J. Appl. Phys. 109, 083721 (2011)
  126. X. Y. Cui, R. K. Zheng, Z. W. Liu, L. Li, B. Delley, C. Stampfl, and S. P. Ringer, Magic magnetic nanoholes for tunable semiconducting graphene, Phys. Rev. B 84, 125410 (2011)
  127. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Graphene based dots and antidots: a comprehensive study from first-principles, accepted in J. Nanoscience and Nanotechnology
  128. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Quantification of Graphene based core/shell quantum dots from first principles, Appl. Phys. Lett. 99, 183102 (2011)
  129. D. J. Carter, M. Fuchs, and C. Stampfl, Vacancies in GaN bulk and nanowires: Effect of self-interaction corrections, submitted to Phys. Rev. B.
  130. T. I. Lee, Y.-D. Kim, C. Stampfl, A. Soon, and J. M. Myoung, Playing with Dimensions; Rational Design for Hetero-epitaxial p-n Junction, accepted in Nano Letters
  131. B. D. Fulcher, X. Y. Cui, B. Delley, and C. Stampfl , Hardness analysis of cubic metal mononitrides from first principles, submitted to Phys. Rev. B
  132. R.-Q. Zhang, C.-E. Kim, B. Delley, C. Stampfl, and A. Soon, A first-principles study of ultrathin nanofilms of MgO-supported TiN, accepted in Phys.Chem.Chem.Phys.
  133. C. Li, J. Wallman, B. Delley, C. Stampfl, and A. Soon, A first-principles survey of early transition metal dopants in 4 cuprous oxide, Cu2O, submitted to Phys. Rev. B
  134. X. Y. Cui, A. Soon, A. E. Phillips, R. K. Zheng, Z. W. Liu, B. Delley, S. P. Ringer, and C. Stampfl, First principles study of 3d transition metal doped Cu3N, submitted to J. Appl. Phys.
  135. C. Stampfl and A. J. Freeman, Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN, submitted to Materials Science and Engineering: A
  136. D. Fernandez Hevia, C. Stampfl, F. Vines and F. Illas, The microscopic origin of n-type conductivity in Si-doped AlN , submitted.

 

 

 

 

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