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., accepted.
  8. 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, submitted.
  9. 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). 
  10. 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). 
  11. 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).
  12. S. Piccinin, C. Stampfl, and M. Scheffler, Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study. Submitted to Surf. Sci. (June 4, 2008).

 

 

 

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