CONDENSED MATTER THEORY GROUP

CMT Publications

YEAR 2005

  1. K. Reuter, C. Stampfl and M. Scheffler, Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions, to appear in Handbook of Materials Modeling, Volume 1, Fundamental Models and Methods, Vol. 1. (Ed.) Sidney Yip. Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0.
  2. M. Borg, C. Stampfl , A. Mikkelsen, J. Gustafson, E. Lundgren, M. Scheffler, and J. N. Andersen, Phase diagram of Al-Na surface alloys from first principles, ChemPhysChem 6, 1923-1928 (2005) .
  3. C. Stampfl and A. J. Freeman, Stable and metastable structures of the multi-phase tantalum-nitride system, Phys. Rev. B. 71, 024111 (2005).
  4. J. Medvedeva, A. J. Freeman, X.Y Cui, C. Stampfl , and N. Newman, Half-metallicity and Efficient Spin-injection in AlN/GaN:Cr(0001) Heterostructur es, Phys. Rev. Lett. 94, 146602, 2005.
  5. C. Stampfl , Invited: Surface Processes and Phase Transitions from ab initio Atomistic Thermodynamics and Statistical Mechanics, Catalysis Today 105, 17-35 (2005).
  6. J. L.F. Da Silva, C. Stampfl , and M. Scheffler, Xe adsorption on metal surfaces: First-principles investigations, Phys. Rev. B 72, 075424 (2005).
  7. X.Y. Cui, J. Medvedeva, A. J. Freeman, B. Delley, N. Newman, and C. Stampfl, Role of embedded clustering in dilute magnetic nitrides: Cr doped GaN, Phys. Rev. Lett. 95, 256404 (2005).

 

YEAR 2006

  1. J. L.F. Da Silva, C. Stampfl, and M. Scheffler, Converged properties of clean metal surfaces by all-electron first-principles calculations, Surf. Sci. 600, 703 (2006)
  2. A. Soon, M. Todorova, B. Delley, and C. Stampfl , Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation, Phys. Rev. B 73, 165424 (2006); selected for the May 15, 2006 issue of Virtual Journal of Nanoscale Science & Technology
  3. S. Hao, B. Delley, and C. Stampfl, Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations, Phys. Rev. B. 74, 035402 (2006).
  4. S. Hao, B. Delley, and C. Stampfl, Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard "nc-TiN/a-Si3N4" nanocomposites, Phys. Rev. B 74 , 035424 (2006).
  5. X.Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors, Phys. Rev. Lett. 97, 016402 (2006).
  6. S.Hao, B. Delley, S. Veprek, and C. Stampfl, Superhard nitride-based nanocomposites: Role of interfaces and effect of impurities, Phys. Rev. Lett. 97 , 086102 (2006).

 

YEAR 2007

  1. A. Soon, M. Todorova, B. Delley and C. Stampfl, Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation, Phys. Rev. B 75 , 125420 (2007); selected for the April 2, 2007 issue of Virtual Journal of Nanoscale Science & Technology
  2. H. Q. Shi, R. Asahi and C. Stampfl, Properties of gold oxides, Au2O3 and Au2O: First-principles Investigations, Phys. Rev. B, 75, 205125 (2007)
  3. X.Y. Cui, J. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Spatial Distribution and Magnetism in Poly-Cr doped GaN: First-principles Investigations, Phys. Rev. B, 75 , 155205 (2007).
  4. C. Stampfl, Predicting Surface Phase Transitions from Ab initio based Statistical Mechanics and Thermodynamics, Phase Transitions, 80, 311 (2007)
  5. X.Y. Cui, D. Fernandez-Hevia, B. Delley, A. J. Freeman, and C. Stampfl,  Embedded clustering in Cr doped AlN: General Behavior for Dilute Magnetic III-Nitride Semiconductors? J. Appl. Phys. 101, 103917 (2007)
  6. X. Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, Neutral and charged embedded clusters of Mn in doped GaN from first principles, Phys. Rev. B 76, 045201 (2007)
  7. H. Q. Shi and C. Stampfl, First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111), Phys. Rev. B, 76, 075327 (2007)
  8. J. L. F. Da Silva and C. Stampfl, Nature of Xenon adsorption on graphite: on-top versus hollow site preference, Phys. Rev. B, 76, 085301 (2007)
  9. A. Soon, L. Wong, M. Lee, M. Todorova, B. Delley and C. Stampfl, Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles, Surf. Sci., 601, 4775 (2007).
  10. A. Soon, M. Todorova, B. Delley and C. Stampfl, Surface oxides of the oxygen-copper system: Precursors to the bulk oxide phase?, Surf. Sci., 601, 5809 (2007).

 

YEAR 2008

  1. J. L. F. Da Silva and C. Stampfl, Trends in rare-gas atom (He, Ne, Ar, Kr, Xe) adsorption on the Pd(111)-(√3 x √3)R30o: An all-electron density-functional theory study, Phys. Rev. B 77, 045401 (2008)
  2. S. Piccinin, C. Stampfl, and M. Scheffler, First-principles investigation of Ag-Cu alloy surfaces in and oxidizing environment, Phys. Rev. B 77 , 075426 (2008).
  3. A. Das Arulsamy, A. Soon and C. Stampfl, Transport properties of YBa2Cu3O7-δ superconductors and electronic structure of Cu2O surfaces, to appear in YBCO Superconductors Research Advances, NOVA Science Publishers, New York (2008), accepted.
  4. D. J. Carter, J. D. Gale, B. Delley, and C. Stampfl, Geometry and diameter dependence of the electronic and physical properties of Gallium Nitride nanowires from first principles, Phys. Rev. B 77, 115349 (2008).
  5. A. Soon, L. Wong, B. Delley, and C. Stampfl, Morphology of copper particles in a nitrogen atmosphere: A first-principles investigation, Phys. Rev. B 77, 125423 (2008).
  6. H. Q. Shi and C. Stampfl, Shape and surface structure of gold nanoparticles under oxidizing conditions, Phys. Rev. B, 77, 094127 (2008).
  7. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Aluminum adsorption on Ir(111) at a quarter monolayer coverage: A first-principles study, Appl. Surf. Sci., 254, 7655 (2008).
  8. X. M. Duan and C. Stampfl, Nitrogen vacancies in InN: Vacancy clustering and metallic bond-like formation from first-principles, Phys. Rev. B, 77, 115207 (2008). 
  9. C. Stampfl, A. Soon, S. Piccinin, H. Q. Shi and H. Zhang, Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment, J. Phys.: Conden. Matter, 20, 184021 (2008). 
  10. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Stability, structure and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111), Phys. Rev. B 78, 045436 (2008).
  11. X.-Y.Cui, J. E. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Built-in electric field assisted spin injection in Cr and Mn δ-layer doped AlN/GaN(0001) heterostructures from first-principles, Phys. Rev. B, 78, 245317 (2008).

 

YEAR 2009

  1. A. Soon, X.-Y. Cui, Bernard Delley, Su-Huai Wei, and Catherine Stampfl, Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO, Phys. Rev. B 79 035205 (2009)
  2. X. M. Duan and C. Stampfl, Defect complexes and cluster doping of InN: First-principles investigations Phys. Rev. B 79, 035207 (2009)
  3. D. J. Carter and C. Stampfl , Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles, Phys. Rev. B 79, 195302 (2009)
  4. X. M. Duan, C. Stampfl, M. M. M. Bilek, and D. R. McKenzie, Co-doping of aluminium and gallium with nitrogen in ZnO: A comparative first-principles investigation, Phys. Rev. B 79, 235208 (2009)
  5. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling, J. Appl. Phys. 106, 043711 (2009)
  6. M. Fronzi, A. Soon, B. Delley, E. Traversa, and C. Stampfl, Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation, J. Chem. Phys. 131 104701 (2009)
  7. M. Fronzi, S. Piccinin, B. Delley, E. Traversa, and C. Stampfl, Water adsorption on the stoichiometric and reduced CeO2(111) surface: A first-principles investigation, J. Phys. Chem. Chem. Phys. 11 9188 (2009)
  8. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon, and C. Stampfl , 2-Chlorophenol Adsorption on Cu2O(110)CuO: A First-Principles Density-Functional Study, J. Chem. Phys. 130, 184505 (2009)
  9. X. M. Duan and C. Stampfl, Vacancies and interstitials in Indium Nitride: Vacancy clustering and molecular bond-like formation from first-principles, Phys. Rev. B 79, 174202 (2009)
  10. S. Piccinin, C. Stampfl, and M. Scheffler, Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study, Surf. Sci.603, 1467 (2009)
  11. K. P. Bohnen, R. Heid, L. Pintschovius, A. Soon and C. Stampfl, Ab initio lattice dynamics and thermal expansion of Cu2O, Phys. Rev. B 80, 134304 (2009)
  12. D. Carter, M. Puckeridge, B. Delley, and C. Stampfl, Quantum confinement effects in gallium nitride nanostructures: ab initio investigations, Nanotechnology 20, 425401 (2009).
  13. G.P. Cousland, A.E. Smith, J.D. Riley, A.P.J. Stampfl, Low energy photoelectron diffraction analysis at high angular resolution of Cu and Mn/Cu surfaces, J. Appl. Phys. 106, 093510 (2009)

 

YEAR 2010

  1. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, Tunnel magnetoresistance in trilayer junctions from first-principles: Cr -layer doped GaN/AlN/GaN (0001). Journal of Magnetism and Magnetic Materials, 322, 395 (2010)
  2. C. Stampfl and D. Carter, Book Chapter, Gallium Nitride Nanowires, In the Handbook of Nanophysics. Volume 4, Nanotubes and Nanowires. Editor K. D. Sattler, Taylor & Francis, Published 16th September 2010 by CRC Press.
  3. X. M. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl, A Density Functional Study of Oxygen on Cu(100) and Cu(110) Surfaces, Phys. Rev. B 81, 075430 (2010)
  4. C. Stampfl and S. Piccinin, Book Chapter, Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches, John Wiley & Sons.
  5. S. Piccinin, S. Zafeiratos, C. Stampfl, T. W. Hansen, M. Havecker, D. Teschner, V. I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlogl, and M. Scheffler, An alloy catalyst in a reactive environment: the example of Ag-Cu particles for ethylene epoxidation, Phys. Rev. Lett. 104, 035503 (2010)
  6. M. J. Gladys, I. Kambali, M. A. Karolewski, A. Soon, C. Stampfl, and D. J. O'Connor, Comparison of Hydrogen and Deuterium Adsorption on Pd(100), J. Chem. Phys. 132 024714 (2010)
  7. X. Y. Cui, B. Delley and C. Stampfl, Bandgap engineering of polar and non-polar GaN/AlN superlattices from first principles, J. Appl. Phys. 108, 103701 (2010)
  8. S. Piccinin and C. Stampfl, Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang Landau Monte Carlo calculations, Phys. Rev. B 81, 155427 (2010)
  9. X. Y. Cui, D. J. Carter, B. Delley, S. H. Wei, A. J. Freeman, M. Fuchs, and C. Stampfl, Continuously tunable bandgap in GaN/AlN (0001) superlattices via built-in electric field, Phys. Rev. B 81, 155301 (2010)
  10. K. Chuasiripattana, O. Warschkow, B. Delley, and C. Stampfl, Reaction Intermediates of Methanol Synthesis and the Water-Gas-Shift Reaction on the ZnO(0001) Surface, Surf. Sci. 604, 1742 (2010).
  11. T.E. Derry, N.W. Makau, and C. Stampfl, Oxygen adsorption on the (1x1) and the (2x1) reconstructed C(111) surfaces: A density functional theory study, J. Phys. Conden. Matt. 22, 265007 (2010).
  12. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon and C. Stampfl, Adsorption of 2-chlorophenol on Cu2O(111)-CuCUS: A first-principles density functional study, Appl. Surf. Sci. 256, 4764 (2010)
  13. C. Stampfl, T.E. Derry, and N.W. Makau, Interaction of diamond (111)-(1x1) and (2x1) surfaces with an OH environment: A First-principles study, J. Phys. Conden. Matt. 22, 475005 (2010)
  14. M. J. Lyle, O. Warschkow, B. Delley, and C. Stampfl, Coverage and Charge-State Dependent Adsorption of Carbon Monoxide on the Zinc Oxide (0001) Surface, Phys. Rev. B 82, 165401 (2010)
  15. S. Piccinin, N. L. Nguyen, C. Stampfl, S. de Gironcoli, and M. Scheffler, First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles, Invited, J. Mater. Chem. 20, 10521 (2010)

 

YEAR 2011

  1. X.M. Duan, C. Stampfl, M. M. M. Bilek, D. R. McKenzie and Su-Huai Wei, Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors, Phys. Rev. B 83, 085202 (2011)
  2. O. Warschkow, K. Chuasiripattana, M.J. Lyle, B. Delley, and C. Stampfl, The Cu/ZnO(0001) surface under oxidating and reducing conditions : A first principles survey of structures, Phys. Rev. B 84, 125311 (2011).
  3. C.C. Shieh, X.Y. Cui, B. Delley and C. Stampfl, Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations, J. Appl. Phys. 109, 083721 (2011)
  4. X. Y. Cui, R. K. Zheng, Z. W. Liu, L. Li, B. Delley, C. Stampfl, and S. P. Ringer, Magic magnetic nanoholes for tunable semiconducting graphene, Phys. Rev. B 84, 125410 (2011)
  5. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Graphene based dots and antidots: a comprehensive study from first-principles, accepted in J. Nanoscience and Nanotechnology
  6. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Quantification of Graphene based core/shell quantum dots from first principles, Appl. Phys. Lett. 99, 183102 (2011)
  7. D. J. Carter, M. Fuchs, and C. Stampfl, Vacancies in GaN bulk and nanowires: Effect of self-interaction corrections, submitted to Phys. Rev. B.
  8. T. I. Lee, Y.-D. Kim, C. Stampfl, A. Soon, and J. M. Myoung, Playing with Dimensions; Rational Design for Hetero-epitaxial p-n Junction, accepted in Nano Letters
  9. B. D. Fulcher, X. Y. Cui, B. Delley, and C. Stampfl, Hardness analysis of cubic metal mononitrides from first principles, submitted to Phys. Rev. B
  10. R.-Q. Zhang, C.-E. Kim, B. Delley, C. Stampfl, and A. Soon, A first-principles study of ultrathin nanofilms of MgO-supported TiN, accepted in Phys.Chem.Chem.Phys.
  11. C. Li, J. Wallman, B. Delley, C. Stampfl, and A. Soon, A first-principles survey of early transition metal dopants in 4 cuprous oxide, Cu2O, submitted to Phys. Rev. B
  12. X. Y. Cui, A. Soon, A. E. Phillips, R. K. Zheng, Z. W. Liu, B. Delley, S. P. Ringer, and C. Stampfl, First principles study of 3d transition metal doped Cu3N, submitted to J. Appl. Phys.
  13. C. Stampfl and A. J. Freeman, Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN, submitted to Materials Science and Engineering: A

 

YEAR 2012

  1. D. Fernandez Hevia, C. Stampfl, F. Vines and F. Illas, The microscopic origin of n-type conductivity in Si-doped AlN , submitted.

 

 

 

 

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