Professor Catherine Stampfl

A28 - Physics Building
The University of Sydney

Telephone +61 2 9351 5901
Fax +61 2 9351 7726

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. Member of the Condensed Matter Theory Group.

Selected grants

2013

  • Computational Materials Science for Energy Production and Storage; Stampfl C; DVC Research/Bridging Support Grant.

2012

  • Nano Catalysts for a Clean Environment; Stampfl C, Freeman A, Scheffler M, Freeman A; DVC Research/Bridging Support Grant.

2011

  • The magnetism of CrO2 approaching the quantum critical point, Pc(0); Stampfl C; Australian Synchrotron Company Limited/International Access Program.

2010

  • Combined scanning tunnelling microscope system for materials characterization and manipulation at nanoscale; Dou S, Zheng R, Ringer S, Stampfl C; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2009

  • First-Principles Engineering of Advanced Multicomponent Materials for Clean, Energy Efficient Thermoelectric and Catalytic Technologies; Freeman A, Piccinin S, Stampfl C, Scheffler M, Freeman A; Australian Research Council (ARC)/Discovery Projects (DP).

2008

  • Facility for imaging, manipulation and measurement of molecular scale quantum materials; Stampfl C, Jaimeson D, Pakes C, Riley J, Prawer S; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).
  • Integrated Surface Fabrication and Characterisation Laboratory; Stampfl A, Evans P, McCluskey A, O'Connor J, King B, Stampfl C, Micolich A, Fell C, Belcher W, Reimers J, Hamilton A, Watkins S, Bown M, Dastoor P; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2007

  • Surface and Magnetic structure of crystalline materials; Stampfl C, Riley T; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).
  • First Pinciples Catalyst Design towards an Environmentally Clean and Energy Efficient Future; Stampfl C, Delley B, Warschkow O; Australian Research Council (ARC)/Discovery Projects (DP).
  • Infrastructure for thin-film and molecular-state electronic and spintronic materials measurement (on; Stampfl C, Pakes C; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2006

  • Acquisition of a large memory high performance computing system for the ac3 Research Consortium; Botten L, McPhedran R, Robinson P, Radom L, Stampfl C; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2004

  • Advances in theoretical methodologies in surface and materials science; Stampfl C, Scheffler M; Australian Research Council (ARC)/Linkage International: ARC International Fellowships (ARCIF).
  • Ab initio theory in complex materials & surfaces: prediction & design of functional structures; Stampfl C, Scheffler M, Freeman A, Freeman A; Australian Research Council (ARC)/Discovery Projects (DP).
  • Scanning probe facility for atomic-scale device fabrication in silicon and its integration with mole; King B, Simmons M, Oberbeck L, Radny M, Rosei F, Hush N, Reimers J, Crossley M, Stampfl C, Smith P, Hamilton A, Micolich A; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2002

  • Application of first principles theory in condensed matter physics surface physics chemistry and engineering: coatings. catalysis and devices.; Stampfl C; Australian Research Council (ARC)/Federation Fellowship (FF).

Selected publications

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Book Chapters

  • Stampfl, C., Carter, D. (2010). Gallium Nitride Nanowires. In Klaus D. Sattler (Eds.), Handbook of Nanophysics: Nanotubes and Nanowires, (pp. 18-1-18-17). Florida, USA: CRC Press.
  • Das Arulsamy, A., Soon, A., Stampfl, C. (2008). Transport Properties of YBa2Cu3O7 Superconductors and Electronic Structure of Cu2O Surfaces. In L. C. Liang (Eds.), YBCO Superconductor Research Progress, (pp. 11-51). New York: Nova Science Publishers.
  • Reuter, K., Stampfl, C., Scheffler, M. (2004). Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions. In Sidney Yip (Eds.), Handbook of Materials Modeling, Vol. 1: Fundamental Models and Methods, (pp. 149-194). Dordrecht: Kluwer Academic Publishers.

Journals

  • Cousland, G., Mole, R., Elcombe, M., Cui, X., Smith, A., Stampfl, C., Stampfl, A. (2014). Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study. Journal of Physics and Chemistry of Solids, 75(3), 351-357. [More Information]
  • Szlachetko, J., Sá, J., Nachtegaal, M., Hartfelder, U., Dousse, J., Hoszowska, J., Abreu Fernandes, D., Shi, H., Stampfl, C. (2014). Real time determination of the electronic structure of unstable reaction intermediates during Au2O3 reduction. Journal of Physical Chemistry Letters, 5(1), 80-84-80-84. [More Information]
  • Soon, A., Wallman, J., Delley, B., Stampfl, C. (2013). Early transition metal dopants in cuprous oxide: To spin or not to spin. Current Applied Physics, 13(8), 1707-1712. [More Information]
  • Cui, X., Li, L., Zheng, R., Liu, Z., Stampfl, C., Ringer, S. (2013). Graphene based dots and antidots: a comparative study from first principles. Journal of Nanoscience and Nanotechnology, 13(2), 1251-1255. [More Information]
  • Fair, K., Cui, X., Li, L., Shieh, C., Zheng, R., Liu, Z., Delley, B., Ford, M., Ringer, S., Stampfl, C. (2013). Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles. Physical Review B (Condensed Matter and Materials Physics), 87(1), 1-7. [More Information]
  • Fernandez Hevia, D., Stampfl, C., Viñes, F., Illas, F. (2013). Microscopic origin of n-type behavior in Si-doped AlN. Physical Review B (Condensed Matter and Materials Physics), 88(8), 1-6. [More Information]
  • Zhang, R., Kim, C., Yu, B., Stampfl, C., Soon, A. (2013). Mitigation of CO poisoning on functionalized Pt-TiN surfaces. Physical Chemistry Chemical Physics, 15(44), 19450-19456. [More Information]
  • Jones, T., Piccinin, S., Stampfl, C. (2013). Relativity and the nobility of gold. Materials Chemistry and Physics, 141(1), 14-17. [More Information]
  • Zhang, R., Kim, C., Delley, B., Stampfl, C., Soon, A. (2012). A first-principles study of ultrathin nanofilms of MgO-supported TiN. Physical Chemistry Chemical Physics, 14(7), 2462-2467. [More Information]
  • Weston, L., Cui, X., Delley, B., Stampfl, C. (2012). Band offsets and polarization effects in wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices from first principles. Physical Review B (Condensed Matter and Materials Physics), 86(20), 1-9. [More Information]
  • Lee, T., Delley, B., Stampfl, C., Soon, A. (2012). Environment-dependent nanomorphology of TiN: the influence of surface vacancies. Nanoscale, 4(16), 5183-5188. [More Information]
  • Cui, X., Soon, A., Phillips, A., Zheng, R., Liu, Z., Delley, B., Ringer, S., Stampfl, C. (2012). First principles study of 3d transition metal doped Cu3N. Journal of Magnetism and Magnetic Materials, 324(19), 3138-3143. [More Information]
  • Fulcher, B., Cui, X., Delley, B., Stampfl, C. (2012). Hardness analysis of cubic metal mononitrides from first principles. Physical Review B (Condensed Matter and Materials Physics), 85(18), 184106-1-184106-9. [More Information]
  • Li, L., Guo, Y., Cui, X., Zheng, R., Ohtani, K., Kong, C., Ceguerra, A., Moody, M., Ye, J., Tan, H., Stampfl, C., Ringer, S., et al (2012). Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate. Physical Review B (Condensed Matter and Materials Physics), 85(17), 1-8. [More Information]
  • Lee, T., Lee, S., Kim, Y., Jang, W., Oh, J., Baik, H., Stampfl, C., Soon, A., Myoung, J. (2012). Playing with Dimensions: Rational Design for Heteroepitaxial p−n Junctions. Nano Letters: a journal dedicated to nanoscience and nanotechnology, 12(1), 68-76. [More Information]
  • Stampfl, C., Freeman, A. (2012). Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN. Applied Surface Science, 258(15), 5638-5645. [More Information]
  • Zhang, R., Lee, T., Yu, B., Stampfl, C., Soon, A. (2012). The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology. Physical Chemistry Chemical Physics, 14(48), 16552-16557. [More Information]
  • Carter, D., Fuchs, M., Stampfl, C. (2012). Vacancies in GaN bulk and nanowires: Effect of self-interaction corrections. Journal of Physics: Condensed Matter, 24(25), 1-8. [More Information]
  • Shieh, C., Cui, X., Delley, B., Stampfl, C. (2011). Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations. Journal of Applied Physics, 109(8), 083721-1-083721-8. [More Information]
  • Warschkow, O., Chuasiripattana, K., Lyle, M., Delley, B., Stampfl, C. (2011). Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures. Physical Review B (Condensed Matter and Materials Physics), 84, 125311-1-125311-25.
  • Duan, X., Stampfl, C., Bilek, M., McKenzie, D., Wei, S. (2011). Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors. Physical Review B (Condensed Matter and Materials Physics), 83(8), 085202-1-085202-8. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Delley, B., Stampfl, C., Ringer, S. (2011). Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity. Physical Review B (Condensed Matter and Materials Physics), 84(12), 125410-1-125410-7. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Stampfl, C., Ringer, S. (2011). Quantification of graphene based core/shell quantum dots from first principles. Applied Physics Letters, 99(18), 183102-1-183102-3. [More Information]
  • Alterawneh, M., Radny, M., Smith, P., Mackie, J., Kennedy, E., Dlugogorski, B., Soon, A., Stampfl, C. (2010). Adsorption of 2-chlorophenol on Cu2O(111)-Cu-CUS: A first-principles density functional study. Applied Surface Science, 256(15), 4764-4770. [More Information]
  • Piccinin, S., Zafeiratos, S., Stampfl, C., Hansen, T., Havecker, M., Teschner, D., Bukhtiyarov, V., Girgsdies, F., Knop-Gericke, A., Schlogl, R., et al (2010). Alloy Catalyst in a Reactive Environment: The Example of Ag-Cu Particles for Ethylene Epoxidation. Physical Review Letters, 104(3), 035503-1-035503-4.
  • Cui, X., Delley, B., Stampfl, C. (2010). Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles. Journal of Applied Physics, 108(10), 103701-1-103701-10. [More Information]
  • Gladys, M., Kambali, I., Karolewski, M., Soon, A., Stampfl, C., O'Connor, D. (2010). Comparison of hydrogen and deuterium adsorption on Pd(100). Journal of Chemical Physics, 132(2), 024714-1-024714-8. [More Information]
  • Cui, X., Carter, D., Fuchs, M., Delley, B., Wei, S., Freeman, A., Stampfl, C. (2010). Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field. Physical Review B (Condensed Matter and Materials Physics), 81(15), 155301-1-155301-5.
  • Lyle, M., Warschkow, O., Delley, B., Stampfl, C. (2010). Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface. Physical Review B (Condensed Matter and Materials Physics), 82(16), 165401-1-165401-9.
  • Duan, X., Warschkow, O., Soon, A., Delley, B., Stampfl, C. (2010). Density functional study of oxygen on Cu(100) and Cu(110) surfaces. Physical Review B (Condensed Matter and Materials Physics), 81(7), 075430-1-075430-15.
  • Piccinin, S., Nguyen, N., Stampfl, C., Scheffler, M. (2010). First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles. Journal of Materials Chemistry, DOI: 10.1039/c0jm01916j, 1-7.
  • Stampfl, C., Derry, T., Makau, N. (2010). Interaction of diamond (111)-(1 x 1) and (2 x 1) surfaces with OH: a first principles study. Journal of Physics: Condensed Matter, 22(47), 475005-1-475005-10. [More Information]
  • Derry, T., Makau, N., Stampfl, C. (2010). Oxygen adsorption on the (1 x 1) and (2 x 1) reconstructed C(111) surfaces: a density functional theory study. Journal of Physics: Condensed Matter, 22(26), 265007-1-265007-12.
  • Piccinin, S., Stampfl, C. (2010). Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations. Physical Review B (Condensed Matter and Materials Physics), 81(15), 155427-1-155427-8.
  • Chuasiripattana, K., Warschkow, O., Delley, B., Stampfl, C. (2010). Reaction intermediates of methanol synthesis and the water-gas-shift reaction on the ZnO(0001) surface. Surface Science, 604(19-20), 1742-1751.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2010). Tunnel magnetoresistance in trilayer junctions from first principles: Cr - layer doped GaN/AlN/GaN (0 0 0 1). Journal of Magnetism and Magnetic Materials, 322(4), 395-399. [More Information]
  • Altarawneh, M., Radny, M., Smith, P., Mackie, J., Kennedy, E., Dlugogorski, B., Soon, A., Stampfl, C. (2009). A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO. Journal of Chemical Physics, 130(18), 184505-1-184505-7. [More Information]
  • Bohnen, K., Heid, R., Pintschovius, L., Soon, A., Stampfl, C. (2009). Ab initio lattice dynamics and thermal expansion of Cu2O. Physical Review B (Condensed Matter and Materials Physics), 80(13), 134304-1-134304-6. [More Information]
  • Piccinin, S., Stampfl, C., Scheffler, M. (2009). Ag–Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science, 603(10-12), 1467-1475. [More Information]
  • Carter, D., Stampfl, C. (2009). Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles. Physical Review B (Condensed Matter and Materials Physics), 79(19), 195302-1-195302-14. [More Information]
  • Duan, X., Stampfl, C., Bilek, M., McKenzie, D. (2009). Codoping of aluminum and gallium with nitrogen in ZnO: A comparative first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 79(23), 235208-1-235208-9.
  • Duan, X., Stampfl, C. (2009). Defect complexes and cluster doping of InN: First-principles investigations. Physical Review B (Condensed Matter and Materials Physics), 79(3), 035207-1-035207-16.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2009). First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions. Journal of Applied Physics, 106(4), 043711-1-043711-9.
  • Das Arulsamy, A., Cui, X., Stampfl, C., Ratnavelu, K. (2009). Magnetoresistivity model and ionization-energy approximation for ferromagnets. Physica Status Solidi. B: Basic Research, 246(5), 1060-1071. [More Information]
  • Soon, A., Cui, X., Delley, B., Wei, S., Stampfl, C. (2009). Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-O. Physical Review B (Condensed Matter and Materials Physics), 79(3), 035205-1-035205-15. [More Information]
  • Carter, D., Puckeridge, M., Delley, B., Stampfl, C. (2009). Quantum confinement effects in gallium nitride nanostructures: ab initio investigations. Nanotechnology, 20(42), 425401-1-425401-5. [More Information]
  • Fronzi, M., Soon, A., Delley, B., Traversa, E., Stampfl, C. (2009). Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation. Journal of Chemical Physics, 131(10), 104701-1-104701-16.
  • Duan, X., Stampfl, C. (2009). Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles. Physical Review B (Condensed Matter and Materials Physics), 79(17), 174202-1-174202-9.
  • Fronzi, M., Piccinin, S., Delley, B., Traversa, E., Stampfl, C. (2009). Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation. Physical Chemistry Chemical Physics, 11(40), 9188-9199.
  • Zhang, H., Soon, A., Delley, B., Stampfl, C. (2008). Aluminium Absorption on Ir(I I I) at a quarter mono-layer coverage: A first principles study. Applied Surface Science, 254, 7655-7658. [More Information]
  • Stampfl, C., Soon, A., Piccinin, S., Shi, H., Zhang, H. (2008). Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment. Journal of Physics: Condensed Matter, 20(18), 184021-1-184021-19.
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2008). Built-in electric field assisted spin injection in Cr and Mn delta-layer doped AlN/GaN(0001) heterostructures from first principles. Physical Review B (Condensed Matter and Materials Physics), 78, 245317-1-245317-15.
  • Piccinin, S., Stampfl, C., Scheffler, M. (2008). First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment. Physical Review B (Condensed Matter and Materials Physics), 77(7), 075426-1-075426-9.
  • Carter, D., Gale, J., Delley, B., Stampfl, C. (2008). Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles. Physical Review B (Condensed Matter and Materials Physics), 77(11), 115349-1-115349-12.
  • Soon, A., Wong, L., Delley, B., Stampfl, C. (2008). Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 77(12), 125423-1-125423-13.
  • Duan, X., Stampfl, C. (2008). Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles. Physical Review B (Condensed Matter and Materials Physics), 77(11), 115207-1-115207-9.
  • Shi, H., Stampfl, C. (2008). Shape and surface structure of gold nanoparticles under oxidizing conditions. Physical Review B (Condensed Matter and Materials Physics), 77(9), 094127-1-094127-9.
  • Zhang, H., Soon, A., Delley, B., Stampfl, C. (2008). Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111). Physical Review B (Condensed Matter and Materials Physics), 78(4), 045436-1-045436-12.
  • Da Silva, J., Stampfl, C. (2008). Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd(111)(√3x√3)R30°: All-electron density-functional calculations. Physical Review B (Condensed Matter and Materials Physics), 77(4), 045401-1-045401-13.
  • Cui, X., Fernandez Hevia, D., Delley, B., Freeman, A., Stampfl, C. (2007). Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors. Journal of Applied Physics, 101(10), 103917 - 1-103917 - 6.
  • Shi, H., Stampfl, C. (2007). First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111). Physical Review B (Condensed Matter and Materials Physics), 76(7), 075327 - 1-075327 - 14.
  • Da Silva, J., Stampfl, C. (2007). Nature of Xenon adsorption on graphite: On-top versus hollow site preference. Physical Review B (Condensed Matter and Materials Physics), 76(8), 085301-1-085301-6.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2007). Neutral and charged embedded clusters of Mn in doped GaN from first principles. Physical Review B (Condensed Matter and Materials Physics), 76(4), 045201-1-045201-12.
  • Soon, A., Wong, L., Lee, M., Todorova, M., Delley, B., Stampfl, C. (2007). Nitrogen adsorption and thin surface nitrides on Cu(1 1 1) from first-principles. Surface Science, 601, 4775-4785.
  • Stampfl, C. (2007). Predicting surface phase transitions from ab initio based statistical mechanics and thermodynamics. Phase Transitions, 80(4-5), 311-332.
  • Shi, H., Asahi, R., Stampfl, C. (2007). Properties of the gold oxides Au2O3 and Au2O: First-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 75(20), 205125-1-205125-8.
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2007). Spatial distribution and magnetism in poly-Cr-doped GaN from first principles. Physical Review B (Condensed Matter and Materials Physics), 75(15), 155205-1-155205-13.
  • Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Surface oxides of the oxygen–copper system: Precursors to the bulk oxide phase? Surface Science, 601(24), 5809-5813.
  • Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 75(12), 125420-1-25420-9.
  • Da Silva, J., Stampfl, C., Scheffler, M. (2006). Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface Science, 600(3), 703-715.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2006). Magnetic metastability in tetrahedrally bonded magnetic III-Nitride semiconductors. Physical Review Letters, 97(1), 016402-1-016402-4.
  • Soon, A., Stampfl, C., Todorova, M., Delley, B. (2006). Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 73(16), 165424-1-165424-12.
  • Stampfl, C., Hao, S., Delley, B. (2006). Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard nanocrystalline nc-TiN/a-Si3N4 nanocomposites. Physical Review B (Condensed Matter and Materials Physics), 74(3), 035424-1-035424-10.
  • Stampfl, C., Hao, S., Delley, B. (2006). Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations. Physical Review B (Condensed Matter and Materials Physics), 74(3), 035402-1-035402-12.
  • Stampfl, C., Hao, S., Delley, B., Veprek, S. (2006). Superhard nitride-based nanocomposites: Role of interfaces and effect of impurities. Physical Review Letters, 97(8), 086102-1-086102-4.
  • Borg, M., Stampfl, C., Mikkelsen, A., Gustafson, J., Lundgren, E., Scheffler, M., Andersen, J. (2005). Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys. ChemPhysChem: a European journal of chemical physics and physical chemistry, 6(9), 1923-1928. [More Information]
  • Medvedeva, J., Freeman, A., Cui, X., Stampfl, C., Newman, N. (2005). Half-metallicity and efficient spin injection in AlN/GaN : Cr (0001) heterostructure. Physical Review Letters, 94(14), 146602-1-146602-4.
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Newman, N., Stampfl, C. (2005). Role of embedded Clustering in Dilute Magnetic Semiconductors: Cr Doped GaN. Physical Review Letters, 95(25), 256404-1-256404-4.
  • Stampfl, C., Freeman, A. (2005). Stable and metastable structures of the multiphase tantalum nitride system. Physical Review B (Condensed Matter and Materials Physics), 71(2), 024111-1-024111-5.
  • Stampfl, C. (2005). Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics. Catalysis Today, 105(1), 17-35. [More Information]
  • Da Silva, J., Stampfl, C., Scheffler, M. (2005). Xe adsorption on metal surfaces: First-principles investigations. Physical Review B (Condensed Matter and Materials Physics), 72(7), 075424-1-075424-19.
  • Da Silva, J., Stampfl, C., Scheffler, M. (2003). Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations. Physical Review Letters, 90(6), 066104-1-066104-4.
  • Li, W., Stampfl, C., Scheffler, M. (2003). Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics. Physical Review B (Condensed Matter and Materials Physics), 68(16), 165412-1-165412-15.
  • Stampfl, C., Freeman, A. (2003). Metallic to insulating nature of TaNx: Role of Ta and N vacancies. Physical Review B (Condensed Matter and Materials Physics), 67(6), 064108-1-064108-7.
  • Li, W., Stampfl, C., Scheffler, M. (2003). Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation. Physical Review B (Condensed Matter and Materials Physics), 67, 045408-1-045408-16.
  • Li, W., Stampfl, C., Scheffler, M. (2003). Why is a Noble Metal Catalytically Active? The Role of the O-Ag Interaction in the Function of Silver as an Oxidation Catalyst. Physical Review Letters, 90(25), 256102-1-256102-4.
  • Reuter, K., Stampfl, C., Ganduglia-Pirovano, M., Scheffler, M. (2002). Atomistic description of oxide formation on metal surfaces: the example of ruthenium. Chemical Physics Letters, 352((2002)), 311-317.
  • Stampfl, C., Ganduglia-Pirovano, M., Reuter, K., Scheffler, M. (2002). Catalysis and corrosion: the theoretical surface-science context. Surface Science, 500, 368-394.
  • Fuchs, M., Da Silva, J., Stampfl, C., Neugebauer, J., Scheffler, M. (2002). Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation. Physical Review B (Condensed Matter and Materials Physics), 65, 245212-1-245212-13.
  • Stampfl, C., Scheffler, M. (2002). Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001). Physical Review B (Condensed Matter and Materials Physics), 65, 155417-1-155471-11.
  • Stampfl, C., Freeman, A. (2002). Formation and stability of enhanced superhard nanostructured AlN/VN and AlN/TiN Superlattice Materials. Materials Research Society Symposium Proceedings, 750, 507-512.
  • Yu, L., Stampfl, C., Marshall, D., Eshrich, T., Narayanan, V., Rowell, J., Newman, N., Freeman, A. (2002). Mechanism and control of the metal-to-insulator transition in rocksalt tantalum nitride. Physical Review B (Condensed Matter and Materials Physics), 65, 245110-1-245110-5.
  • Reuter, K., Ganduglia-Pirovano, M., Stampfl, C., Scheffler, M. (2002). Metastable precursors during the oxidation of the Ru(0001) surface. Physical Review B (Condensed Matter and Materials Physics), 65, 165403-1-165403-10.
  • Li, W., Stampfl, C., Scheffler, M. (2002). Oxygen adsorption on Ag(111): A density-functional theory investigation. Physical Review B (Condensed Matter and Materials Physics), 65, 075407-1-075407-19.
  • McEwen, J., Payne, S., Stampfl, C. (2002). Phase diagram of O/Ru(0001) from first principles. Chemical Physics Letters, 361, 317-320.
  • Todorova, M., Li, W., Ganduglia-Pirovano, M., Stampfl, C., Reuter, K., Scheffler, M. (2002). Role of Subsurface Oxygen in Oxide Formation at Transition Metal Surfaces. Physical Review Letters, 89(9), 096103-1-096103-4.
  • Stampfl, C., Asahi, R., Freeman, A. (2002). Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations. Physical Review B (Condensed Matter and Materials Physics), 65(16), 161204-1-161204-4.
  • Stampfl, C., Van de Walle, C. (2002). Theoretical investigation of native defects, impurities, and complexes in aluminum nitride. Physical Review B (Condensed Matter and Materials Physics), 65(15), 155212-1-155212-10.
  • Barman, S., Stampfl, C., Haberle, W., Ibanez, Y., Cai, Y., Horn, K. (2001). Collective excitations in alkali metals on Al(111). Physical Review B (Condensed Matter and Materials Physics), 64(2001), 195410.
  • Stampfl, C., Mannstadt, W., Asahi, R., Freeman, A. (2001). Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations. Physical Review B (Condensed Matter and Materials Physics), 63, 155106-1-155106-11.
  • Lizzit, S., Baraldi, A., Groso, K., Reuter, V., Ganduglia-Pirovano, M., Stampfl, C., Scheffler, M., Stichler, M., Keller, C., Wurth, W., et al (2001). Surface core-level shifts of clean and oxygen covered Ru(0001). Physical Review B (Condensed Matter and Materials Physics), 63, 205419-1-205419-14.

2014

  • Cousland, G., Mole, R., Elcombe, M., Cui, X., Smith, A., Stampfl, C., Stampfl, A. (2014). Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study. Journal of Physics and Chemistry of Solids, 75(3), 351-357. [More Information]
  • Szlachetko, J., Sá, J., Nachtegaal, M., Hartfelder, U., Dousse, J., Hoszowska, J., Abreu Fernandes, D., Shi, H., Stampfl, C. (2014). Real time determination of the electronic structure of unstable reaction intermediates during Au2O3 reduction. Journal of Physical Chemistry Letters, 5(1), 80-84-80-84. [More Information]

2013

  • Soon, A., Wallman, J., Delley, B., Stampfl, C. (2013). Early transition metal dopants in cuprous oxide: To spin or not to spin. Current Applied Physics, 13(8), 1707-1712. [More Information]
  • Cui, X., Li, L., Zheng, R., Liu, Z., Stampfl, C., Ringer, S. (2013). Graphene based dots and antidots: a comparative study from first principles. Journal of Nanoscience and Nanotechnology, 13(2), 1251-1255. [More Information]
  • Fair, K., Cui, X., Li, L., Shieh, C., Zheng, R., Liu, Z., Delley, B., Ford, M., Ringer, S., Stampfl, C. (2013). Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles. Physical Review B (Condensed Matter and Materials Physics), 87(1), 1-7. [More Information]
  • Fernandez Hevia, D., Stampfl, C., Viñes, F., Illas, F. (2013). Microscopic origin of n-type behavior in Si-doped AlN. Physical Review B (Condensed Matter and Materials Physics), 88(8), 1-6. [More Information]
  • Zhang, R., Kim, C., Yu, B., Stampfl, C., Soon, A. (2013). Mitigation of CO poisoning on functionalized Pt-TiN surfaces. Physical Chemistry Chemical Physics, 15(44), 19450-19456. [More Information]
  • Jones, T., Piccinin, S., Stampfl, C. (2013). Relativity and the nobility of gold. Materials Chemistry and Physics, 141(1), 14-17. [More Information]

2012

  • Zhang, R., Kim, C., Delley, B., Stampfl, C., Soon, A. (2012). A first-principles study of ultrathin nanofilms of MgO-supported TiN. Physical Chemistry Chemical Physics, 14(7), 2462-2467. [More Information]
  • Weston, L., Cui, X., Delley, B., Stampfl, C. (2012). Band offsets and polarization effects in wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices from first principles. Physical Review B (Condensed Matter and Materials Physics), 86(20), 1-9. [More Information]
  • Lee, T., Delley, B., Stampfl, C., Soon, A. (2012). Environment-dependent nanomorphology of TiN: the influence of surface vacancies. Nanoscale, 4(16), 5183-5188. [More Information]
  • Cui, X., Soon, A., Phillips, A., Zheng, R., Liu, Z., Delley, B., Ringer, S., Stampfl, C. (2012). First principles study of 3d transition metal doped Cu3N. Journal of Magnetism and Magnetic Materials, 324(19), 3138-3143. [More Information]
  • Fulcher, B., Cui, X., Delley, B., Stampfl, C. (2012). Hardness analysis of cubic metal mononitrides from first principles. Physical Review B (Condensed Matter and Materials Physics), 85(18), 184106-1-184106-9. [More Information]
  • Li, L., Guo, Y., Cui, X., Zheng, R., Ohtani, K., Kong, C., Ceguerra, A., Moody, M., Ye, J., Tan, H., Stampfl, C., Ringer, S., et al (2012). Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate. Physical Review B (Condensed Matter and Materials Physics), 85(17), 1-8. [More Information]
  • Lee, T., Lee, S., Kim, Y., Jang, W., Oh, J., Baik, H., Stampfl, C., Soon, A., Myoung, J. (2012). Playing with Dimensions: Rational Design for Heteroepitaxial p−n Junctions. Nano Letters: a journal dedicated to nanoscience and nanotechnology, 12(1), 68-76. [More Information]
  • Stampfl, C., Freeman, A. (2012). Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN. Applied Surface Science, 258(15), 5638-5645. [More Information]
  • Zhang, R., Lee, T., Yu, B., Stampfl, C., Soon, A. (2012). The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology. Physical Chemistry Chemical Physics, 14(48), 16552-16557. [More Information]
  • Carter, D., Fuchs, M., Stampfl, C. (2012). Vacancies in GaN bulk and nanowires: Effect of self-interaction corrections. Journal of Physics: Condensed Matter, 24(25), 1-8. [More Information]

2011

  • Shieh, C., Cui, X., Delley, B., Stampfl, C. (2011). Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations. Journal of Applied Physics, 109(8), 083721-1-083721-8. [More Information]
  • Warschkow, O., Chuasiripattana, K., Lyle, M., Delley, B., Stampfl, C. (2011). Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures. Physical Review B (Condensed Matter and Materials Physics), 84, 125311-1-125311-25.
  • Duan, X., Stampfl, C., Bilek, M., McKenzie, D., Wei, S. (2011). Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors. Physical Review B (Condensed Matter and Materials Physics), 83(8), 085202-1-085202-8. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Delley, B., Stampfl, C., Ringer, S. (2011). Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity. Physical Review B (Condensed Matter and Materials Physics), 84(12), 125410-1-125410-7. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Stampfl, C., Ringer, S. (2011). Quantification of graphene based core/shell quantum dots from first principles. Applied Physics Letters, 99(18), 183102-1-183102-3. [More Information]

2010

  • Alterawneh, M., Radny, M., Smith, P., Mackie, J., Kennedy, E., Dlugogorski, B., Soon, A., Stampfl, C. (2010). Adsorption of 2-chlorophenol on Cu2O(111)-Cu-CUS: A first-principles density functional study. Applied Surface Science, 256(15), 4764-4770. [More Information]
  • Piccinin, S., Zafeiratos, S., Stampfl, C., Hansen, T., Havecker, M., Teschner, D., Bukhtiyarov, V., Girgsdies, F., Knop-Gericke, A., Schlogl, R., et al (2010). Alloy Catalyst in a Reactive Environment: The Example of Ag-Cu Particles for Ethylene Epoxidation. Physical Review Letters, 104(3), 035503-1-035503-4.
  • Cui, X., Delley, B., Stampfl, C. (2010). Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles. Journal of Applied Physics, 108(10), 103701-1-103701-10. [More Information]
  • Gladys, M., Kambali, I., Karolewski, M., Soon, A., Stampfl, C., O'Connor, D. (2010). Comparison of hydrogen and deuterium adsorption on Pd(100). Journal of Chemical Physics, 132(2), 024714-1-024714-8. [More Information]
  • Cui, X., Carter, D., Fuchs, M., Delley, B., Wei, S., Freeman, A., Stampfl, C. (2010). Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field. Physical Review B (Condensed Matter and Materials Physics), 81(15), 155301-1-155301-5.
  • Lyle, M., Warschkow, O., Delley, B., Stampfl, C. (2010). Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface. Physical Review B (Condensed Matter and Materials Physics), 82(16), 165401-1-165401-9.
  • Duan, X., Warschkow, O., Soon, A., Delley, B., Stampfl, C. (2010). Density functional study of oxygen on Cu(100) and Cu(110) surfaces. Physical Review B (Condensed Matter and Materials Physics), 81(7), 075430-1-075430-15.
  • Piccinin, S., Nguyen, N., Stampfl, C., Scheffler, M. (2010). First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles. Journal of Materials Chemistry, DOI: 10.1039/c0jm01916j, 1-7.
  • Stampfl, C., Carter, D. (2010). Gallium Nitride Nanowires. In Klaus D. Sattler (Eds.), Handbook of Nanophysics: Nanotubes and Nanowires, (pp. 18-1-18-17). Florida, USA: CRC Press.
  • Stampfl, C., Derry, T., Makau, N. (2010). Interaction of diamond (111)-(1 x 1) and (2 x 1) surfaces with OH: a first principles study. Journal of Physics: Condensed Matter, 22(47), 475005-1-475005-10. [More Information]
  • Derry, T., Makau, N., Stampfl, C. (2010). Oxygen adsorption on the (1 x 1) and (2 x 1) reconstructed C(111) surfaces: a density functional theory study. Journal of Physics: Condensed Matter, 22(26), 265007-1-265007-12.
  • Piccinin, S., Stampfl, C. (2010). Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations. Physical Review B (Condensed Matter and Materials Physics), 81(15), 155427-1-155427-8.
  • Chuasiripattana, K., Warschkow, O., Delley, B., Stampfl, C. (2010). Reaction intermediates of methanol synthesis and the water-gas-shift reaction on the ZnO(0001) surface. Surface Science, 604(19-20), 1742-1751.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2010). Tunnel magnetoresistance in trilayer junctions from first principles: Cr - layer doped GaN/AlN/GaN (0 0 0 1). Journal of Magnetism and Magnetic Materials, 322(4), 395-399. [More Information]

2009

  • Altarawneh, M., Radny, M., Smith, P., Mackie, J., Kennedy, E., Dlugogorski, B., Soon, A., Stampfl, C. (2009). A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO. Journal of Chemical Physics, 130(18), 184505-1-184505-7. [More Information]
  • Bohnen, K., Heid, R., Pintschovius, L., Soon, A., Stampfl, C. (2009). Ab initio lattice dynamics and thermal expansion of Cu2O. Physical Review B (Condensed Matter and Materials Physics), 80(13), 134304-1-134304-6. [More Information]
  • Piccinin, S., Stampfl, C., Scheffler, M. (2009). Ag–Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science, 603(10-12), 1467-1475. [More Information]
  • Carter, D., Stampfl, C. (2009). Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles. Physical Review B (Condensed Matter and Materials Physics), 79(19), 195302-1-195302-14. [More Information]
  • Duan, X., Stampfl, C., Bilek, M., McKenzie, D. (2009). Codoping of aluminum and gallium with nitrogen in ZnO: A comparative first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 79(23), 235208-1-235208-9.
  • Duan, X., Stampfl, C. (2009). Defect complexes and cluster doping of InN: First-principles investigations. Physical Review B (Condensed Matter and Materials Physics), 79(3), 035207-1-035207-16.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2009). First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions. Journal of Applied Physics, 106(4), 043711-1-043711-9.
  • Das Arulsamy, A., Cui, X., Stampfl, C., Ratnavelu, K. (2009). Magnetoresistivity model and ionization-energy approximation for ferromagnets. Physica Status Solidi. B: Basic Research, 246(5), 1060-1071. [More Information]
  • Soon, A., Cui, X., Delley, B., Wei, S., Stampfl, C. (2009). Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-O. Physical Review B (Condensed Matter and Materials Physics), 79(3), 035205-1-035205-15. [More Information]
  • Carter, D., Puckeridge, M., Delley, B., Stampfl, C. (2009). Quantum confinement effects in gallium nitride nanostructures: ab initio investigations. Nanotechnology, 20(42), 425401-1-425401-5. [More Information]
  • Fronzi, M., Soon, A., Delley, B., Traversa, E., Stampfl, C. (2009). Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation. Journal of Chemical Physics, 131(10), 104701-1-104701-16.
  • Duan, X., Stampfl, C. (2009). Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles. Physical Review B (Condensed Matter and Materials Physics), 79(17), 174202-1-174202-9.
  • Fronzi, M., Piccinin, S., Delley, B., Traversa, E., Stampfl, C. (2009). Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation. Physical Chemistry Chemical Physics, 11(40), 9188-9199.

2008

  • Zhang, H., Soon, A., Delley, B., Stampfl, C. (2008). Aluminium Absorption on Ir(I I I) at a quarter mono-layer coverage: A first principles study. Applied Surface Science, 254, 7655-7658. [More Information]
  • Stampfl, C., Soon, A., Piccinin, S., Shi, H., Zhang, H. (2008). Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment. Journal of Physics: Condensed Matter, 20(18), 184021-1-184021-19.
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2008). Built-in electric field assisted spin injection in Cr and Mn delta-layer doped AlN/GaN(0001) heterostructures from first principles. Physical Review B (Condensed Matter and Materials Physics), 78, 245317-1-245317-15.
  • Piccinin, S., Stampfl, C., Scheffler, M. (2008). First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment. Physical Review B (Condensed Matter and Materials Physics), 77(7), 075426-1-075426-9.
  • Carter, D., Gale, J., Delley, B., Stampfl, C. (2008). Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles. Physical Review B (Condensed Matter and Materials Physics), 77(11), 115349-1-115349-12.
  • Soon, A., Wong, L., Delley, B., Stampfl, C. (2008). Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 77(12), 125423-1-125423-13.
  • Duan, X., Stampfl, C. (2008). Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles. Physical Review B (Condensed Matter and Materials Physics), 77(11), 115207-1-115207-9.
  • Shi, H., Stampfl, C. (2008). Shape and surface structure of gold nanoparticles under oxidizing conditions. Physical Review B (Condensed Matter and Materials Physics), 77(9), 094127-1-094127-9.
  • Zhang, H., Soon, A., Delley, B., Stampfl, C. (2008). Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111). Physical Review B (Condensed Matter and Materials Physics), 78(4), 045436-1-045436-12.
  • Das Arulsamy, A., Soon, A., Stampfl, C. (2008). Transport Properties of YBa2Cu3O7 Superconductors and Electronic Structure of Cu2O Surfaces. In L. C. Liang (Eds.), YBCO Superconductor Research Progress, (pp. 11-51). New York: Nova Science Publishers.
  • Da Silva, J., Stampfl, C. (2008). Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd(111)(√3x√3)R30°: All-electron density-functional calculations. Physical Review B (Condensed Matter and Materials Physics), 77(4), 045401-1-045401-13.

2007

  • Cui, X., Fernandez Hevia, D., Delley, B., Freeman, A., Stampfl, C. (2007). Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors. Journal of Applied Physics, 101(10), 103917 - 1-103917 - 6.
  • Shi, H., Stampfl, C. (2007). First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111). Physical Review B (Condensed Matter and Materials Physics), 76(7), 075327 - 1-075327 - 14.
  • Da Silva, J., Stampfl, C. (2007). Nature of Xenon adsorption on graphite: On-top versus hollow site preference. Physical Review B (Condensed Matter and Materials Physics), 76(8), 085301-1-085301-6.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2007). Neutral and charged embedded clusters of Mn in doped GaN from first principles. Physical Review B (Condensed Matter and Materials Physics), 76(4), 045201-1-045201-12.
  • Soon, A., Wong, L., Lee, M., Todorova, M., Delley, B., Stampfl, C. (2007). Nitrogen adsorption and thin surface nitrides on Cu(1 1 1) from first-principles. Surface Science, 601, 4775-4785.
  • Stampfl, C. (2007). Predicting surface phase transitions from ab initio based statistical mechanics and thermodynamics. Phase Transitions, 80(4-5), 311-332.
  • Shi, H., Asahi, R., Stampfl, C. (2007). Properties of the gold oxides Au2O3 and Au2O: First-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 75(20), 205125-1-205125-8.
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2007). Spatial distribution and magnetism in poly-Cr-doped GaN from first principles. Physical Review B (Condensed Matter and Materials Physics), 75(15), 155205-1-155205-13.
  • Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Surface oxides of the oxygen–copper system: Precursors to the bulk oxide phase? Surface Science, 601(24), 5809-5813.
  • Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 75(12), 125420-1-25420-9.

2006

  • Da Silva, J., Stampfl, C., Scheffler, M. (2006). Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface Science, 600(3), 703-715.
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2006). Magnetic metastability in tetrahedrally bonded magnetic III-Nitride semiconductors. Physical Review Letters, 97(1), 016402-1-016402-4.
  • Soon, A., Stampfl, C., Todorova, M., Delley, B. (2006). Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation. Physical Review B (Condensed Matter and Materials Physics), 73(16), 165424-1-165424-12.
  • Stampfl, C., Hao, S., Delley, B. (2006). Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard nanocrystalline nc-TiN/a-Si3N4 nanocomposites. Physical Review B (Condensed Matter and Materials Physics), 74(3), 035424-1-035424-10.
  • Stampfl, C., Hao, S., Delley, B. (2006). Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations. Physical Review B (Condensed Matter and Materials Physics), 74(3), 035402-1-035402-12.
  • Stampfl, C., Hao, S., Delley, B., Veprek, S. (2006). Superhard nitride-based nanocomposites: Role of interfaces and effect of impurities. Physical Review Letters, 97(8), 086102-1-086102-4.

2005

  • Borg, M., Stampfl, C., Mikkelsen, A., Gustafson, J., Lundgren, E., Scheffler, M., Andersen, J. (2005). Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys. ChemPhysChem: a European journal of chemical physics and physical chemistry, 6(9), 1923-1928. [More Information]
  • Medvedeva, J., Freeman, A., Cui, X., Stampfl, C., Newman, N. (2005). Half-metallicity and efficient spin injection in AlN/GaN : Cr (0001) heterostructure. Physical Review Letters, 94(14), 146602-1-146602-4.
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Newman, N., Stampfl, C. (2005). Role of embedded Clustering in Dilute Magnetic Semiconductors: Cr Doped GaN. Physical Review Letters, 95(25), 256404-1-256404-4.
  • Stampfl, C., Freeman, A. (2005). Stable and metastable structures of the multiphase tantalum nitride system. Physical Review B (Condensed Matter and Materials Physics), 71(2), 024111-1-024111-5.
  • Stampfl, C. (2005). Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics. Catalysis Today, 105(1), 17-35. [More Information]
  • Da Silva, J., Stampfl, C., Scheffler, M. (2005). Xe adsorption on metal surfaces: First-principles investigations. Physical Review B (Condensed Matter and Materials Physics), 72(7), 075424-1-075424-19.

2004

  • Reuter, K., Stampfl, C., Scheffler, M. (2004). Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions. In Sidney Yip (Eds.), Handbook of Materials Modeling, Vol. 1: Fundamental Models and Methods, (pp. 149-194). Dordrecht: Kluwer Academic Publishers.

2003

  • Da Silva, J., Stampfl, C., Scheffler, M. (2003). Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations. Physical Review Letters, 90(6), 066104-1-066104-4.
  • Li, W., Stampfl, C., Scheffler, M. (2003). Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics. Physical Review B (Condensed Matter and Materials Physics), 68(16), 165412-1-165412-15.
  • Stampfl, C., Freeman, A. (2003). Metallic to insulating nature of TaNx: Role of Ta and N vacancies. Physical Review B (Condensed Matter and Materials Physics), 67(6), 064108-1-064108-7.
  • Li, W., Stampfl, C., Scheffler, M. (2003). Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation. Physical Review B (Condensed Matter and Materials Physics), 67, 045408-1-045408-16.
  • Li, W., Stampfl, C., Scheffler, M. (2003). Why is a Noble Metal Catalytically Active? The Role of the O-Ag Interaction in the Function of Silver as an Oxidation Catalyst. Physical Review Letters, 90(25), 256102-1-256102-4.

2002

  • Reuter, K., Stampfl, C., Ganduglia-Pirovano, M., Scheffler, M. (2002). Atomistic description of oxide formation on metal surfaces: the example of ruthenium. Chemical Physics Letters, 352((2002)), 311-317.
  • Stampfl, C., Ganduglia-Pirovano, M., Reuter, K., Scheffler, M. (2002). Catalysis and corrosion: the theoretical surface-science context. Surface Science, 500, 368-394.
  • Fuchs, M., Da Silva, J., Stampfl, C., Neugebauer, J., Scheffler, M. (2002). Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation. Physical Review B (Condensed Matter and Materials Physics), 65, 245212-1-245212-13.
  • Stampfl, C., Scheffler, M. (2002). Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001). Physical Review B (Condensed Matter and Materials Physics), 65, 155417-1-155471-11.
  • Stampfl, C., Freeman, A. (2002). Formation and stability of enhanced superhard nanostructured AlN/VN and AlN/TiN Superlattice Materials. Materials Research Society Symposium Proceedings, 750, 507-512.
  • Yu, L., Stampfl, C., Marshall, D., Eshrich, T., Narayanan, V., Rowell, J., Newman, N., Freeman, A. (2002). Mechanism and control of the metal-to-insulator transition in rocksalt tantalum nitride. Physical Review B (Condensed Matter and Materials Physics), 65, 245110-1-245110-5.
  • Reuter, K., Ganduglia-Pirovano, M., Stampfl, C., Scheffler, M. (2002). Metastable precursors during the oxidation of the Ru(0001) surface. Physical Review B (Condensed Matter and Materials Physics), 65, 165403-1-165403-10.
  • Li, W., Stampfl, C., Scheffler, M. (2002). Oxygen adsorption on Ag(111): A density-functional theory investigation. Physical Review B (Condensed Matter and Materials Physics), 65, 075407-1-075407-19.
  • McEwen, J., Payne, S., Stampfl, C. (2002). Phase diagram of O/Ru(0001) from first principles. Chemical Physics Letters, 361, 317-320.
  • Todorova, M., Li, W., Ganduglia-Pirovano, M., Stampfl, C., Reuter, K., Scheffler, M. (2002). Role of Subsurface Oxygen in Oxide Formation at Transition Metal Surfaces. Physical Review Letters, 89(9), 096103-1-096103-4.
  • Stampfl, C., Asahi, R., Freeman, A. (2002). Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations. Physical Review B (Condensed Matter and Materials Physics), 65(16), 161204-1-161204-4.
  • Stampfl, C., Van de Walle, C. (2002). Theoretical investigation of native defects, impurities, and complexes in aluminum nitride. Physical Review B (Condensed Matter and Materials Physics), 65(15), 155212-1-155212-10.

2001

  • Barman, S., Stampfl, C., Haberle, W., Ibanez, Y., Cai, Y., Horn, K. (2001). Collective excitations in alkali metals on Al(111). Physical Review B (Condensed Matter and Materials Physics), 64(2001), 195410.
  • Stampfl, C., Mannstadt, W., Asahi, R., Freeman, A. (2001). Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations. Physical Review B (Condensed Matter and Materials Physics), 63, 155106-1-155106-11.
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