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

2016

  • High Temperature Atomic Structure and Physical Property Analysis Facility; Li S, Sahajwalla V, Chen Y, Nowotny J, Phillips M, Liao X, Ferry M, Wang G, Stampfl C; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).
  • Maintaining and enhancing merit-based access to the NCI National Facility; Botten L, Pitman A, Muller R, Coote M, Leinweber D, Greentree A, Mark A, Hogg A, Zanotti J, Smith S, Bernhardt D, Russo S, Soria J, Izgorodina E, Radom L, Stampfl C; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2015

  • Functionalization of graphene for applications in spintronics and sensing; Stampfl C, Kratzer P; DVC Research/International Research Collaboration Award (IRCA).
  • Novel 2-photon atom manipulation for ultra-nanoscale processing of diamond; Mildren R, Stampfl C; Australian Research Council (ARC)/Discovery Projects (DP).
  • Targeting nano-catalysts for sustainable biorefining and chemical processes; Stampfl C, Huang J, Hunger M; Australian Research Council (ARC)/Discovery Projects (DP).

2014

  • Renewing Intersects share of the National Computational Infrastructures peak facility; Lewis G, Muller R, Radom L, Stampfl C, Reimers J; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

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/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

  • Nitrogen Oxide Emissions; Stampfl C; Office of Global Engagement/IPDF Grant.
  • 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

  • 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).
  • 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).

2007

  • 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).
  • 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).

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

  • 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).
  • 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).

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

  • Wang, Z., Jiang, Y., Lafon, O., Trebosc, J., Kim, K., Stampfl, C., Baiker, A., Amoureux, J., Huang, J. (2016). Bronsted acid sites based on penta-coordinated aluminum species. Nature Communications, 7, 1-5. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Communication: Electrical rectification of C59N: The role of anchoring and doping sites. Journal of Chemical Physics, 144(2), 1-5. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases. Physical Chemistry Chemical Physics, 18(31), 21315-21321. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Enhanced oscillatory rectification and negative differential resistance in pentamantane diamondoid-cumulene systems. Nanoscale, 8(6), 3461-3466. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon. Physical Chemistry Chemical Physics, 18(24), 16224-16228. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics. Physical Review B, 94(18), 1-8. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Multiferroic crossover in perovskite oxides. Physical Review B, 93(16), 1-11. [More Information]
  • Kim, C., Soon, A., Stampfl, C. (2016). Unraveling the origins of conduction band valley degeneracies in Mg2Si1-xSnx thermoelectrics. Physical Chemistry Chemical Physics, 18(2), 939-946. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2015). Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics. Physical Review Letters, 114(24), 1-4. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone. Journal of Chemical Theory and Computation, 11(9), 4154-4158. [More Information]
  • Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlögl, R., Piccinin, S. (2015). Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver. ACS Catalysis, 5(10), 5846-5850. [More Information]
  • Lyle, M., Warschkow, O., Delley, B., Stampfl, C. (2015). Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface. Surface Science, 641, 97-104. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study. RSC Advances, 5(63), 50975-50982. [More Information]
  • Tawfik, S., Cui, X., Carter, D., Ringer, S., Stampfl, C. (2015). Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles. Physical Chemistry Chemical Physics, 17(10), 6925-6932. [More Information]
  • Weston, L., Janotti, A., Cui, X., Himmetoglu, B., Stampfl, C., Van de Walle, C. (2015). Structural and electronic properties of SrZrO3 and Sr(Ti,Zr) O3 alloys. Physical Review B, 92(8), 1-7. [More Information]
  • Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlogl, R., Piccinin, S. (2015). Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere. Physical Chemistry Chemical Physics, 17(14), 9288-9312. [More Information]
  • Cousland, G., Cui, X., Smith, A., Stampfl, C., Wong, L., Tayebjee, M., Yu, D., Triani, G., Evans, P., Ruppender, H., Stampfl, A., et al (2014). A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia. Journal of Applied Physics, 115(14), 1-11. [More Information]
  • Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlogl, R., Piccinin, S. (2014). Adsorbate induced vacancy formation on silver surfaces. Physical Chemistry Chemical Physics, 16(19), 9002-9014. [More Information]
  • Fronzi, M., Piccinin, S., Delley, B., Traversa, E., Stampfl, C. (2014). CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation. RSC Advances, 4(24), 12245-12251. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2014). Density-functional prediction of a surface magnetic phase in SrTiO3/LaAlO3 heterostructures induced by al vacancies. Physical Review Letters, 113(18), 1-5. [More Information]
  • Cousland, G., Cui, X., Ringer, S., Smith, A., Stampfl, A., Stampfl, C. (2014). Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol% Y2O3. Journal of Physics and Chemistry of Solids, 75(11), 1252-1264. [More Information]
  • Weston, L., Janotti, A., Cui, X., Stampfl, C., Van de Walle, C. (2014). Hybrid functional calculations of point defects and hydrogen in SrZrO3. Physical Review B, 89(18), 184109-1-184109-8. [More Information]
  • 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]
  • Richter, N., Kim, C., Stampfl, C., Soon, A. (2014). Re-visiting the O/Cu(111) system-when metastable surface oxides could become an issue!. Physical Chemistry Chemical Physics, 16(48), 26735-26740. [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. [More Information]
  • Li, C., Winzer, T., Walsh, A., Yan, B., Stampfl, C., Soon, A. (2014). Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms. Physical Review B, 90(7), 1-7. [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, 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, 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, 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, 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, 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, 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, 84, 125311-1-125311-25. [More Information]
  • 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, 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, 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. [More Information]
  • 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, 81(15), 155301-1-155301-5. [More Information]
  • 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, 82(16), 165401-1-165401-9. [More Information]
  • 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, 81(7), 075430-1-075430-15. [More Information]
  • 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, 20(46), 10521-10527. [More Information]
  • 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. [More Information]
  • 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, 81(15), 155427-1-155427-8. [More Information]
  • 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. [More Information]
  • 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, 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, 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, 79(23), 235208-1-235208-9. [More Information]
  • Duan, X., Stampfl, C. (2009). Defect complexes and cluster doping of InN: First-principles investigations. Physical Review B, 79(3), 035207-1-035207-16. [More Information]
  • 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. [More Information]
  • 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, 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. [More Information]
  • Duan, X., Stampfl, C. (2009). Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles. Physical Review B, 79(17), 174202-1-174202-9. [More Information]
  • 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. [More Information]
  • 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. [More Information]
  • 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, 78, 245317-1-245317-15. [More Information]
  • Piccinin, S., Stampfl, C., Scheffler, M. (2008). First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment. Physical Review B, 77(7), 075426-1-075426-9. [More Information]
  • 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, 77(11), 115349-1-115349-12. [More Information]
  • Soon, A., Wong, L., Delley, B., Stampfl, C. (2008). Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation. Physical Review B, 77(12), 125423-1-125423-13. [More Information]
  • Duan, X., Stampfl, C. (2008). Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles. Physical Review B, 77(11), 115207-1-115207-9. [More Information]
  • Shi, H., Stampfl, C. (2008). Shape and surface structure of gold nanoparticles under oxidizing conditions. Physical Review B, 77(9), 094127-1-094127-9. [More Information]
  • 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, 78(4), 045436-1-045436-12. [More Information]
  • 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, 77(4), 045401-1-045401-13. [More Information]
  • 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. [More Information]
  • 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, 76(7), 075327 - 1-075327 - 14. [More Information]
  • Da Silva, J., Stampfl, C. (2007). Nature of Xenon adsorption on graphite: On-top versus hollow site preference. Physical Review B, 76(8), 085301-1-085301-6. [More Information]
  • 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, 76(4), 045201-1-045201-12. [More Information]
  • 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. [More Information]
  • Stampfl, C. (2007). Predicting surface phase transitions from ab initio based statistical mechanics and thermodynamics. Phase Transitions, 80(4-5), 311-332. [More Information]
  • Shi, H., Asahi, R., Stampfl, C. (2007). Properties of the gold oxides Au2O3 and Au2O: First-principles investigation. Physical Review B, 75(20), 205125-1-205125-8. [More Information]
  • 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, 75(15), 155205-1-155205-13. [More Information]
  • 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. [More Information]
  • Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation. Physical Review B, 75(12), 125420-1-25420-9. [More Information]
  • 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. [More Information]
  • 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. [More Information]
  • 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, 73(16), 165424-1-165424-12. [More Information]
  • 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, 74(3), 035424-1-035424-10. [More Information]
  • 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, 74(3), 035402-1-035402-12. [More Information]
  • 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. [More Information]
  • 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, 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. [More Information]
  • 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. [More Information]
  • Stampfl, C., Freeman, A. (2005). Stable and metastable structures of the multiphase tantalum nitride system. Physical Review B, 71(2), 024111-1-024111-5. [More Information]
  • 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, 72(7), 075424-1-075424-19. [More Information]
  • 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 63, 205419-1-205419-14.

2016

  • Wang, Z., Jiang, Y., Lafon, O., Trebosc, J., Kim, K., Stampfl, C., Baiker, A., Amoureux, J., Huang, J. (2016). Bronsted acid sites based on penta-coordinated aluminum species. Nature Communications, 7, 1-5. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Communication: Electrical rectification of C59N: The role of anchoring and doping sites. Journal of Chemical Physics, 144(2), 1-5. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases. Physical Chemistry Chemical Physics, 18(31), 21315-21321. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Enhanced oscillatory rectification and negative differential resistance in pentamantane diamondoid-cumulene systems. Nanoscale, 8(6), 3461-3466. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon. Physical Chemistry Chemical Physics, 18(24), 16224-16228. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics. Physical Review B, 94(18), 1-8. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Multiferroic crossover in perovskite oxides. Physical Review B, 93(16), 1-11. [More Information]
  • Kim, C., Soon, A., Stampfl, C. (2016). Unraveling the origins of conduction band valley degeneracies in Mg2Si1-xSnx thermoelectrics. Physical Chemistry Chemical Physics, 18(2), 939-946. [More Information]

2015

  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2015). Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics. Physical Review Letters, 114(24), 1-4. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone. Journal of Chemical Theory and Computation, 11(9), 4154-4158. [More Information]
  • Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlögl, R., Piccinin, S. (2015). Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver. ACS Catalysis, 5(10), 5846-5850. [More Information]
  • Lyle, M., Warschkow, O., Delley, B., Stampfl, C. (2015). Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface. Surface Science, 641, 97-104. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study. RSC Advances, 5(63), 50975-50982. [More Information]
  • Tawfik, S., Cui, X., Carter, D., Ringer, S., Stampfl, C. (2015). Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles. Physical Chemistry Chemical Physics, 17(10), 6925-6932. [More Information]
  • Weston, L., Janotti, A., Cui, X., Himmetoglu, B., Stampfl, C., Van de Walle, C. (2015). Structural and electronic properties of SrZrO3 and Sr(Ti,Zr) O3 alloys. Physical Review B, 92(8), 1-7. [More Information]
  • Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlogl, R., Piccinin, S. (2015). Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere. Physical Chemistry Chemical Physics, 17(14), 9288-9312. [More Information]

2014

  • Cousland, G., Cui, X., Smith, A., Stampfl, C., Wong, L., Tayebjee, M., Yu, D., Triani, G., Evans, P., Ruppender, H., Stampfl, A., et al (2014). A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia. Journal of Applied Physics, 115(14), 1-11. [More Information]
  • Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlogl, R., Piccinin, S. (2014). Adsorbate induced vacancy formation on silver surfaces. Physical Chemistry Chemical Physics, 16(19), 9002-9014. [More Information]
  • Fronzi, M., Piccinin, S., Delley, B., Traversa, E., Stampfl, C. (2014). CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation. RSC Advances, 4(24), 12245-12251. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2014). Density-functional prediction of a surface magnetic phase in SrTiO3/LaAlO3 heterostructures induced by al vacancies. Physical Review Letters, 113(18), 1-5. [More Information]
  • Cousland, G., Cui, X., Ringer, S., Smith, A., Stampfl, A., Stampfl, C. (2014). Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol% Y2O3. Journal of Physics and Chemistry of Solids, 75(11), 1252-1264. [More Information]
  • Weston, L., Janotti, A., Cui, X., Stampfl, C., Van de Walle, C. (2014). Hybrid functional calculations of point defects and hydrogen in SrZrO3. Physical Review B, 89(18), 184109-1-184109-8. [More Information]
  • 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]
  • Richter, N., Kim, C., Stampfl, C., Soon, A. (2014). Re-visiting the O/Cu(111) system-when metastable surface oxides could become an issue!. Physical Chemistry Chemical Physics, 16(48), 26735-26740. [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. [More Information]
  • Li, C., Winzer, T., Walsh, A., Yan, B., Stampfl, C., Soon, A. (2014). Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms. Physical Review B, 90(7), 1-7. [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, 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, 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, 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, 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, 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, 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, 84, 125311-1-125311-25. [More Information]
  • 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, 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, 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. [More Information]
  • 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, 81(15), 155301-1-155301-5. [More Information]
  • 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, 82(16), 165401-1-165401-9. [More Information]
  • 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, 81(7), 075430-1-075430-15. [More Information]
  • 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, 20(46), 10521-10527. [More Information]
  • 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. [More Information]
  • 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, 81(15), 155427-1-155427-8. [More Information]
  • 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. [More Information]
  • 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, 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, 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, 79(23), 235208-1-235208-9. [More Information]
  • Duan, X., Stampfl, C. (2009). Defect complexes and cluster doping of InN: First-principles investigations. Physical Review B, 79(3), 035207-1-035207-16. [More Information]
  • 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. [More Information]
  • 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, 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. [More Information]
  • Duan, X., Stampfl, C. (2009). Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles. Physical Review B, 79(17), 174202-1-174202-9. [More Information]
  • 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. [More Information]

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. [More Information]
  • 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, 78, 245317-1-245317-15. [More Information]
  • Piccinin, S., Stampfl, C., Scheffler, M. (2008). First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment. Physical Review B, 77(7), 075426-1-075426-9. [More Information]
  • 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, 77(11), 115349-1-115349-12. [More Information]
  • Soon, A., Wong, L., Delley, B., Stampfl, C. (2008). Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation. Physical Review B, 77(12), 125423-1-125423-13. [More Information]
  • Duan, X., Stampfl, C. (2008). Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles. Physical Review B, 77(11), 115207-1-115207-9. [More Information]
  • Shi, H., Stampfl, C. (2008). Shape and surface structure of gold nanoparticles under oxidizing conditions. Physical Review B, 77(9), 094127-1-094127-9. [More Information]
  • 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, 78(4), 045436-1-045436-12. [More Information]
  • 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, 77(4), 045401-1-045401-13. [More Information]

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. [More Information]
  • 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, 76(7), 075327 - 1-075327 - 14. [More Information]
  • Da Silva, J., Stampfl, C. (2007). Nature of Xenon adsorption on graphite: On-top versus hollow site preference. Physical Review B, 76(8), 085301-1-085301-6. [More Information]
  • 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, 76(4), 045201-1-045201-12. [More Information]
  • 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. [More Information]
  • Stampfl, C. (2007). Predicting surface phase transitions from ab initio based statistical mechanics and thermodynamics. Phase Transitions, 80(4-5), 311-332. [More Information]
  • Shi, H., Asahi, R., Stampfl, C. (2007). Properties of the gold oxides Au2O3 and Au2O: First-principles investigation. Physical Review B, 75(20), 205125-1-205125-8. [More Information]
  • 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, 75(15), 155205-1-155205-13. [More Information]
  • 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. [More Information]
  • Soon, A., Todorova, M., Delley, B., Stampfl, C. (2007). Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation. Physical Review B, 75(12), 125420-1-25420-9. [More Information]

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. [More Information]
  • 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. [More Information]
  • 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, 73(16), 165424-1-165424-12. [More Information]
  • 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, 74(3), 035424-1-035424-10. [More Information]
  • 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, 74(3), 035402-1-035402-12. [More Information]
  • 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. [More Information]

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, 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. [More Information]
  • 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. [More Information]
  • Stampfl, C., Freeman, A. (2005). Stable and metastable structures of the multiphase tantalum nitride system. Physical Review B, 71(2), 024111-1-024111-5. [More Information]
  • 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, 72(7), 075424-1-075424-19. [More Information]

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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 63, 205419-1-205419-14.

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