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Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Printed Original Contributions
2006 - 2006

16 records


Publications in Scientific Journals


  1. P. Blöchl, C. Först, C. Ashman, K. Schwarz, A. Huamantinco:
    "Molecular design of interfaces based on density-functional simulations";
    Zeitschrift für Anorganische und Allgemeine Chemie, 2006 (2006), 2075.

  2. R. Laskowski, N. Christensen:
    "Ab initio calculations of excitons in AlN and Elliottīs model";
    Physical Review B, 74 (2006), 075203.

  3. R. Laskowski, N. Christensen:
    "Ab initio calculation of excitons in ZnO";
    Physical Review B, 73 (2006), 045201.

  4. J. Schäfer, M. Hoinkis, D. Schrupp, E. Rotenberg, P. Blaha, R. Claessen:
    "Electronic quasiparticles and evolution of Fermi level spin states in thin magnetic layers";
    Surface Science, 600 (2006), 3912 - 3916.

  5. V. Ksenofontov, G. Melnyk, M. Wojcik, S. Wurmehl, C. Kroth, S. Reiman, P. Blaha, C. Felser:
    "Structure and properties of CoMnSb in the context of half-metallic ferromagnetism";
    Physical Review B, 74 (2006), 134426 - 134426-6.

  6. F. Tran, P. Blaha, K. Schwarz, P. Novak:
    "Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides";
    Physical Review B, 74 (2006), 155108-1 - 155108-10.

  7. M. Body, G. Silly, C. Legein, J. Buzare, F. Calvayrac, P. Blaha:
    "27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of β-Ba3AlF9";
    Chemical Physics Letters, 424 (2006), 321 - 326.

  8. V. Pardo, P. Blaha, K. Schwarz, D. Baldomir:
    "Possible non-collinear magnetic configurations in BaCoO3";
    Physica B: Condensed Matter, 378-380 (2006), 556 - 557.

  9. K. Schwarz:
    "Materials design of solid electrolytes";
    Proceedings of the National Academy of Science of the USA, 103 (2006), 3497.


Contributions to Books


  1. G.W. Pohl, K. Schwarz:
    "Transatlantic Science";
    in: "Reflections from the Frontiers: Explorations for the Future, Gordon research conferences 1931-2006", issued by: A.A.Daemmrich, N.R.Gray, L.Shaper; Chemical Heritage Foundation, Philadelphia, 2006, ISBN: 0-941901-39-4, 123 - 124.


Contributions to Proceedings


  1. K. Schwarz, P. Blaha, J. Schweifer:
    "From crystal structure to properties of solids with the grid-enabled WIEN2k";
    in: "1st Austrian Grid Symposium", J. Volkert, T. Fahringer, D. Kranzlmüller, W. Schreiner (ed.); Österreichische Computer Gesellschaft, 2006, ISBN: 3-85403-210-2, 25 - 35.

  2. P. Blaha:
    "Karlheinz Schwarz";
    in: "Proceedings of the International Conference on DFT+TEM 2006", DFTEM 2006, Wien, 2006, ISBN: 3-902548-00-2, 3.


Talks and Poster Presentations (with Proceedings-Entry)


  1. M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
    "Magnetic properties of NdNi2B2C from first principles calculations";
    Poster: DFTEM 2006 - International Conference on Density Functional Theory and Transmission Electron Microscopy, Wien; 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), ISBN: 3-902548-00-2; 91 - 94.

  2. M. Body, C. Legein, J. Buzare, F. Calvayrac, G. Silly, P. Blaha:
    "Ab initio calculations of 27Al quadrupolar parameters in fluoroaluminates";
    Talk: DFTEM 2006, Wien; 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), 56 - 59.

  3. J.M. Perez-Mato, P. Blaha, M. Aroyo, A. Garcia, K. Schwarz:
    "Complex structural instabilities in ferroelectrics: soft modes and beyond";
    Keynote Lecture: DFTEM 2006, Wien (invited); 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), ISBN: 3-902548-00-2; 60 - 63.

  4. C. Först, A. Huamantinco, C. Ashman, P. Blöchl, K. Schwarz:
    "Analysis and design of materials-processes for future transistors";
    Keynote Lecture: DFTEM 2006, Wien (invited); 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), ISBN: 3-902548-00-2; 35.