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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2006 - 2006

16 records

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 Elliott´s 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.
   
   

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.
   
   

1. K. Schwarz, P. Blaha, J. Schweifer:
   "From crystal structure to properties of solids with the grid-enabled WIEN2k";
   in: "1^st 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.
   
   

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.