Computational Materials Physics

Publications

Publications per year 1976 2000 2001 2002 2003 2004 2005 2006 2008 2009 2010 2014 2025

• 956 Article
• 61 Contribution to proceedings
• 34 Meeting abstract/Conference paper
• 16 Review
• 37 More
  • 8 Editorial
  • 7 Correction
  • 6 Chapter
  • 6 Short communication
  • 5 Newspaper/Magazine article
  • 3 Working paper
  • 1 Other
  • 1 Preprint

Publications per year

Publications per year

Search results

• 2007

  Multiple adsorption of NO on Fe2+ cations in the a- and ß-Positions of ferrierite: An experimental and density functional study

  Benco, L., Bucko, T., Grybos, R., Hafner, J., Sobalik, Z., Dedecek, J., Sklenak, S. & Hrusak, J., 2007, In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 111, 26, p. 9393-9402 10 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Infrared Band 100%
  • Density Functional Theory 100%
  • six membered rings 100%
  • Chemical Reactivity 100%
  • Fourier Transform Infrared Spectroscopy 100%

• Oxidation of Pd(553): From ultrahigh vacuum to atmospheric pressure

  Westerström, R., Gustafson, J., Resta, A., Mikkelsen, A., Andersen, J. N., Lundgren, E., Seriani, N., Mittendorfer, F., Schmid, M. A., Klikovits, J., Varga, P., Ackermann, M. D., Frenken, J. W. M., Kasper, N. & Stierle, A., 2007, In: Physical Review B. 76, 15, 9 p., 155410.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Atmospheric Pressure 100%
  • Surface Oxide 100%
  • Oxide Surface 100%
  • Oxidation Reaction 100%
  • Flat Surface 75%

• Oxygen adsorption on the clean and O-precovered Fe (110) and (100) surfaces

  Blonski, P., Kiejna, A. & Hafner, J., 2007, In: Journal of Physics: Condensed Matter. 19, 9, 8 p., 096011.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Ab Initio Simulation 100%
  • Nanomaterial 100%
  • Quasicrystallinity 100%
  • Density 50%
  • Quasicrystal 50%

• Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects

  Bucko, T., Benco, L., Hafner, J. & Angyan, J. G., 2007, In: Journal of Catalysis. 250, 1, p. 171-183 13 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Chabazite 100%
  • Regioselectivity 50%
  • Isobutane 50%
  • Density Functional Theory 50%
  • Methyl Group 50%

• Pseudomorphic quasiperiodic alkali metal monolayers on an i-Al-Pd-Mn surface

  Krajci, M. & Hafner, J., 2007, In: Physical Review B. 75, 22, 11 p., 224205.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Multilayer Film 100%

• Quasiparticle band structure based on a generalized Kohn-Sham scheme

  Fuchs, F., Furthmüller, J., Bechstedt, F., Shishkin, M. & Kresse, G., 2007, In: Physical Review B. 76, 11, 8 p., 115109.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Quasiparticle 100%
  • Electronic Band Structure 100%
  • Nonmetallic Material 50%
  • Local-Density Approximation 40%
  • Generalized Gradient Approximation 40%

• Raman scattering from nanomaterials encapsulated into single wall carbon nanotubes

  Kuzmany, H., Plank, W., Schaman, C., Pfeiffer, R., Hasi, F., Simon, F., Rotas, G., Pagona, G. & Tagmatarchis, N., 2007, In: Journal of Raman Spectroscopy. 38, 6, p. 704-713 10 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Nanomaterial 100%
  • Single Walled Nanotube 100%
  • Raman Spectra 100%
  • Dimer 100%
  • Anthracene 100%

• Real time observation of ultrathin epitaxial oxide growth during alloy oxidation

  Stierle, A., Streitel, R., Nolte, P., Vlad, A., Costina, I., Marsman, M., Kresse, G., Lundgren, E., Andersen, J. N., Franchy, R. & Dosch, H., 2007, In: New Journal of Physics. 9, 8 p., 331.

  Publications: Contribution to journal › Article › Peer Reviewed

  Open Access

  • Oxidation Reaction 100%
  • Oxide Compound 100%
  • Density 16%
  • Nucleation 16%
  • Oxide Film 16%

• Response of trialuminides to [110] uniaxial loading: An ab initio study for Al3 (Sc,Ti,V)

  Jahnatek, M., Krajci, M. & Hafner, J., 2007, In: Physical Review B. 76, 1, 19 p., 014110.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Tensile Strain 100%
  • Strain Invariant 100%
  • Cubic Material 100%
  • Theoretical Strength 50%
  • Tensile Deformation 50%

• Self-consistent GW calculations for semiconductors and insulators

  Shishkin, M. & Kresse, G., 2007, In: Physical Review B. 75, 23, 9 p., 235102.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Green's Functions 100%
  • Band Gap 100%
  • Dielectric Material 50%
  • Dielectric Property 50%
  • Rare Gas 50%

• Short-range order in liquid aluminum chloride: Ab initio molecular dynamics simulations and quantum-chemical calculations

  East, A. & Hafner, J., 2007, In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 111, 19, p. 5316-5321 6 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • dimer 100%
  • Quantum Chemical Calculations 100%
  • Short-Range Order 100%
  • Structure of the Liquid 33%
  • Molecular Structure 33%

• Single molecule pulling with large time steps

  Oberhofer, H., Dellago, C. & Boresch, S., 2007, In: Physical Review E. 75, 6, 7 p., 061106.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Equipartition Theorem 100%

• Spin-flop structure at an antiferromagnetic/ferromagnetic interface: Mn/Fe(1 0 0)

  Spisak, D. & Hafner, J., 2007, In: Surface Science. 601, 18, p. 4348-4351 4 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Exchange Coupling 100%
  • Coupling Constant 100%

• Structural and electronic properties of lead chalcogenides from first principles

  Hummer, K., Grüneis, A. & Kresse, G., 21 May 2007, In: Physical Review B. 75, 19, 9 p., 195211.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Generalized Gradient 100%
  • Density Functional 100%
  • Local Density 100%
  • Band Gap 100%
  • Electronic Property 100%

• Structure and stability of the low-index surfaces of Fe3 Si: Ab initio density functional investigations

  Hafner, J. & Spisak, D., 2007, In: Physical Review B. 75, 19, 10 p., 195411.

  Publications: Contribution to journal › Article › Peer Reviewed

• Structure of active sites in Pd-exchanged mordenite: A density functional investigation

  Grybos, R., Hafner, J., Benco, L. & Toulhoat, H., 2007, In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 111, 17, p. 6454-6464 11 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Nitrogen Oxide 100%
  • Selective Catalytic Reduction 50%
  • Aluminium Ion 25%

• Surface oxides on Pd(111): STM and density functional calculations

  Klikovits, J., Napetschnig, E., Schmid, M. A., Seriani, N., Dubay, O., Kresse, G. & Varga, P., 2007, In: Physical Review B. 76, 4, 9 p., 045405.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Density 100%
  • Oxide Surface 100%
  • Scanning Tunneling Microscopy 100%
  • Surface Oxide 100%
  • Oxide Compound 83%

• The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study

  Kostelnik, P., Seriani, N., Kresse, G., Mikkelsen, A., Lundgren, E., Blum, V., Sikola, T., Varga, P. & Schmid, M. A., 2007, In: Surface Science. 601, 6, p. 1574-1581 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Density 100%
  • Low-Energy Electron Diffraction 100%
  • Oxide Surface 100%
  • Scanning Tunneling Microscopy 100%
  • Electron Diffraction 100%

• Thermodynamic modelling of the partially ordered solid solution Hf5-xNbxGe4 supported by ab initio calculations

  Warczok, P., Mittendorfer, F., Kresse, G., Kroupa, A., Ipser, H. & Richter, K., 2007, In: Solid State Sciences. 9, 2, p. 159-165 7 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Solid Solution 100%
  • Ab Initio Calculation 100%
  • Thermodynamics Modeling 100%
  • Ground State 100%
  • Density 50%

• Topologically induced semiconductivity in icosahedral Al-Pd-Re and its approximants surface

  Krajci, M. & Hafner, J., 2007, In: Physical Review B. 75, 2, 18 p., 024116.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Band Gap 100%
  • Quasicrystallinity 60%
  • formation 40%
  • Metal Atom 40%
  • Transition Metal 40%

• Why does the B3LYP hybrid functional fail for metals?

  Paier, J., Marsman, M. & Kresse, G., 2007, In: Journal of Chemical Physics. 127, 2, 10 p., 024103.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Lattice Constant 100%
  • Atomizer Nozzle 100%
  • Density 50%
  • Elastic Moduli 50%
  • Electron Gas 28%
• 2006

  Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2 Pt(111)

  Gross, A., Eichler, A., Hafner, J., Mehl, M. J. & Papaconstantopoulos, D. A., 2006, In: Journal of Chemical Physics. 124, 17, 7 p., 174713.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Potential Energy 100%
  • Surface Energy 100%
  • Potential Energy Surface 100%
  • Flat Surface 50%
  • Angular Distribution 50%

• Ab initio density-functional study of NO adsorption on close-packed transition and noble metal surfaces: II. Dissociative adsorption

  Gajdos, M., Hafner, J. & Eichler, A., 2006, In: Journal of Physics: Condensed Matter. 18, 1, p. 41-54 14 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Chemisorption 100%
  • Noble Metal 100%
  • Dissociative Chemisorption 33%

• Ab initio density-functional study of NO on close-packed transition and noble metal surfaces: I. Molecular adsorption

  Gajdos, M., Hafner, J. & Eichler, A., 2006, In: Journal of Physics: Condensed Matter. 18, 1, p. 13-40 28 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Density 100%
  • Metal Surface 100%
  • Molecular Adsorption 100%
  • Precious Metal 100%
  • Transition Metal 100%

• Ab initio study of quasiperiodic Bi monolayers on a tenfold d-Al-Co-Ni surface

  Krajci, M., Hafner, J. & Jahnatek, M., 2006, In: Physical Review B. 73, 18, 184202.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Adatoms 100%
  • Potential Energy 100%
  • Quasicrystals 100%
  • Monolayers 100%
  • Energy Landscape 100%

• Ab initio study of the surface of a decagonal Al-Co-Ni quasicrystal

  Krajci, M., Hafner, J. & Mihalkovic, M., 2006, In: Physical Review B. 73, 13, 11 p., 134203.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Quasicrystallinity 100%
  • Quasicrystal 100%
  • Scanning Tunneling Microscopy 66%
  • Electronic Property 66%
  • stability 66%

• Acid-based catalysis in zeolites investigated by density-functional methods

  Hafner, J., Benco, L. & Bucko, T., 2006, In: Topics in Catalysis. 37, 1, p. 41-54 14 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Catalytic Reaction 100%
  • Aluminosilicate 100%
  • Molecular Sieve 100%

• A critical analysis of the composite model as applied to high-temperature creep of Al and an Al-Mg alloy

  Zehetbauer, M., Schafler, E., Dobes, F. & Milicka, K., 2006, In: International Journal of Materials Research. 97, 3, p. 329-335 7 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Creep 100%
  • Composite Material 100%
  • Magnesium Alloys 100%
  • Critical Analysis 100%
  • Magnesium Alloy 100%

• A density-functional theory study of the adsorption of CO molecules on Au/Ni(111)

  Termentzidis, K., Hafner, J. & Mittendorfer, F., 2006, In: Journal of Physics: Condensed Matter. 18, 48, p. 10825-10835 11 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Density Functional Theory Study 100%
  • Adatoms 100%
  • Density 100%
  • Adsorption Energy 66%
  • Carbon Monoxide 50%

• A model for the OH defect incorporation in kyanite based on polarised IR spectroscopic investigations

  Beran, A., Wieczorek, A. & Libowitzky, E., 2006, In: Schweizerische Mineralogische und Petrographische Mitteilungen: eine europäische Zeitschrift für Mineralogie, Geochemie und Petrographie. 84, 3, p. 333-343 11 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Pleochroism 100%
  • IR Spectrum 100%
  • Oxygen Atom 100%
  • Hydrous Mineral 100%
  • Preferred Orientation 100%

• A new method to characterize the thermomechanical response of multilayered structures in power electronics

  Zimprich, P., Licht, T. & Weiss, B., 2006, In: Microelectronics Reliability. 46, 9-11, p. 1844-1847 4 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Testing Method 100%
  • Thickness Ratio 100%
  • Thermal Expansion 100%

• Angle dependence of the Hall effect in HgBa2 CaCu2 O6 thin films

  Richter, H., Puica, I., Lang, W., Peruzzi, M., Durell, J. H., Sturm, H., Pedarnig, J. D. & Bäuerle, D., 2006, In: Physical Review B. 73, 18, 5 p., 184506.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Thin Films 100%
  • Superconducting Material 50%
  • High Temperature Superconductors 50%
  • Film 50%
  • Pulsed Laser Deposition 50%

• Angle-dependence of the Hall effect in Hg-Ba-Ca-Cu-O thin films

  Richter, H., Puica, I., Lang, W., Peruzzi, M., Durell, J. H., Sturm, H., Pedarnig, J. D. & Bäuerle, D., 2006, In: Journal of Physics: Conference Series. 43, 1, p. 706-709 4 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Thin Films 100%
  • Superconducting Material 50%
  • High Temperature Superconductors 50%
  • Film 50%
  • Pulsed Laser Deposition 50%

• Anwendung eines Laser-Speckle-Korrelationsverfahrens zur Messung lokaler Dehnungen in Mikromaterialien [Application of a laser-speckle correlation technique for measuring local strain in micromaterials]

  Schneider, S. C., Zagar, B. G. & Zimprich, P., 2006, In: Technisches Messen - T M. 73, 1, p. 26-33 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

• A reconsideration of the relationship between the crystallite size La of carbons determined by X-ray diffraction and Raman spectroscopy

  Zickler, G. A., Smarsly, B., Gierlinger, N., Peterlik, H. & Paris, O., 2006, In: Carbon. 44, 15, p. 3239-3246 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Crystallite Size 100%
  • Raman Spectroscopy 100%
  • X-Ray Diffraction 100%
  • Reconsideration 100%
  • Carbon Fiber 33%

• Atomic migration and ordering phenomena in bulk and thin films of FePd and FePt

  Kozubski, R., Issro, C., Zapala, K., Kozlowski, M., Rennhofer, M., Partyka, E., Pierron-Bohnes, V. & Pfeiler, W., 2006, In: International Journal of Materials Research. 97, 3, p. 273-284 12 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Magnetic Ordering 100%
  • Kinetic Order 100%
  • Multilayer 100%
  • Relaxation 100%
  • Monte Carlo Method 100%

• Atomic ordering and magnetism in L10 ordered FePd alloys

  Issro, C., Abes, M., Püschl, W., Sepiol, B., Pfeiler, W., Rogl, P. F., Schmerber, G., Soffa, W. A., Kozubski, R. & Pierron-Bohnes, V., 2006, In: Metallurgical and Materials Transactions A - Physical Metallurgy and Materials Science. 37, 12, p. 3415-3422 7 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Intermetallics 100%
  • Density 33%
  • Anisotropy 33%
  • Heat Treatment 33%
  • Thin Films 33%

• Catalytic decomposition of n-heptane for the growth of high quality single wall carbon nanotubes

  Grimm, D., Grüneis, A., Kramberger, C., Rümmeli, M., Gemming, T., Büchner, B., Barreiro, A., Kuzmany, H., Pfeiffer, R. & Pichler, T., 2006, In: Chemical Physics Letters. 428, 4-6, p. 416-420 5 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Heptane 100%
  • Catalytic Decomposition 100%
  • Feedstock 50%

• Catalytic oxidation activity of Pt3O4 surfaces and thin films

  Seriani, N., Pompe, W. & Ciacchi, L. C., 2006, In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 110, 30, p. 14860-14869 10 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Catalytic Oxidation 100%
  • Thin Films 100%
  • Oxidation Reaction 100%
  • Surface Film 100%
  • Methane 66%

• Changing poisson's ratio of mesoporous silica monoliths with high temperature treatment

  Puchegger, S., Brandhuber, D., Hüsing, N. & Peterlik, H., 2006, In: Journal of Non-Crystalline Solids. 352, 50-51, p. 5251-5256 6 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Poisson Ratio 100%
  • Aerogel 50%

• Chemical reactivity of Ni-Rh nanowires

  Schoiswohl, J., Mittendorfer, F., Surnev, S. L., Ramsey, M. G., Andersen, J. N. & Netzer, F. P., 2006, In: Physical Review Letters. 97, 12, 4 p., 126102.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Nanowires 100%
  • Density 25%
  • Electronic Property 25%
  • Scanning Tunneling Microscopy 25%
  • Oxide Compound 25%

• Coarsening dynamics in elastically anisotropic alloys

  Pfau, B., Stadler, L-M., Sepiol, B., Weinkamer, R., Kantelhardt, J. W., Zontone, F. & Vogl, G., 2006, In: Physical Review B. 73, 18, 180101(R).

  Publications: Contribution to journal › Article › Peer Reviewed

  • Coarsening 100%

• Coexistence of fcc and bcc-like crystal structures in ultrathin Fe films grown on Cu(111)

  Biedermann, A., Rupp, W., Schmid, M. A. & Varga, P., 2006, In: Physical Review B. 73, 165418 .

  Publications: Contribution to journal › Article › Peer Reviewed

  • Film 100%
  • Crystal Structure 100%
  • Scanning Tunneling Microscopy 28%
  • Monolayers 28%
  • Vortex 14%

• Combined STM, LEED and DFT study of Ag(1 0 0) exposed to oxygen near atmospheric pressures

  Costina, I., Schmid, M. A., Schiechl, H., Gajdos, M., Stierle, A., Kumaragurubaran, S., Hafner, J., Dosch, H. & Varga, P., 2006, In: Surface Science. 600, 3, p. 617-624 8 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Superlattice 100%

• Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

  Kiejna, A., Kresse, G., Rogal, J., De Sarkar, A., Reuter, K. & Scheffler, M., 2006, In: Physical Review B. 73, 3, 8 p., 035404.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Pseudopotential 100%
  • Energetics 33%
  • Density Functional Theory 33%
  • Binding Energy 33%
  • Relaxation 33%

• Density functional theory studies on stress stabilization of the Cu(1 1 0) striped phase

  Harl, J. & Kresse, G., 2006, In: Surface Science. 600, 19, p. 4633-4644 12 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Quantum Wells 100%
  • Grazing Incidence 100%
  • Density Functional Theory Study 100%
  • X Ray Diffraction 100%
  • Interfacial Energy 100%

• Detailed analysis of the Raman response of n-doped double-wall carbon nanotubes

  Rauf, H., Pichler, T., Pfeiffer, R., Simon, F., Kuzmany, H. & Popov, V. N., 2006, In: Physical Review B. 74, 235419.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Carbon Nanotubes 100%
  • Double Walled Nanotube 100%
  • Carbon Nanotube 100%
  • Doping (Additives) 50%
  • Potassium 50%

• Determination of elastic modules in dependence on orientation up to high temperatures by the resonant beam technique

  Puchegger, S., Loidl, D., Peterlik, H. & Kromp, K., 2006, In: Materials Science Forum. 514-516, p. 815-824 10 p.

  Publications: Contribution to journal › Article › Peer Reviewed

• Detrended fluctuation analysis in x-ray photon correlation spectroscopy for determining coarsening dynamics in alloys

  Stadler, L-M., Sepiol, B., Pfau, B., Kantelhardt, J. W., Weinkamer, R. & Vogl, G., 2006, In: Physical Review E. 74, 4, 10 p., 41107.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Model System 100%
  • Signal-to-Noise Ratio 100%
  • Phase Separation 100%
  • Late Stage 100%
  • Small-Angle Scattering 100%

• Direct observation of the depairing current with short current pulses in ultrathin high-temperature superconductor films

  Puica, I., Lang, W., Peruzzi, M., Pedarnig, J. D. & Bäuerle, D., 2006, In: Journal of Physics: Conference Series. 43, 1, p. 670-673 4 p.

  Publications: Contribution to journal › Article › Peer Reviewed

  • Superconductor 100%
  • Current Pulse 100%
  • Current Density 100%
  • High Temperature Superconductors 100%
  • Current-Voltage Characteristic 50%