Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Talks and Poster Presentations
2006 - 2006
27 records
Talks and Poster Presentations (with Proceedings-Entry)
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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.
-
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.
-
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.
-
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.
Talks and Poster Presentations (without Proceedings-Entry)
-
K. Schwarz:
"Simulation moderner Festkörpermaterialien mit WIEN2k";
Talk: Physikalisches Kolloquium, Universität Würzburg,
Würzburg;
11-20-2006.
-
P. Blaha:
"WIEN2k: an augmented-plane-wave + local-orbitals method";
Talk: Forward Look on European Computational Science: Atomistic Simulations,
Jülich, Germany (invited);
11-13-2006
- 11-14-2006.
-
K. Schwarz:
"DFT atomic scale simulations of modern materials with WIEN2k";
Talk: IFW-Kolloquium,
Dresden (invited);
11-09-2006.
-
P. Blaha, C. Hebert:
"EELS simulations with WIEN2k";
Talk: 5. Workshop on EELS/EFTEM,
Wien;
09-27-2006
- 09-30-2006.
-
M. Musso, H. Dittrich, G. Schmidt, P. Blaha, K. Schwarz, P. Knoll:
"A raman spectroscopic study of stibnite Sb2S3";
Poster: 56. Jahrestagung der Österreichischen Physikalischen Gesellschaft,
Graz;
09-18-2006
- 09-21-2006.
-
J. Schweifer:
"The W2GRID middleware plugin for WIEN2k";
Talk: 2nd Austrian Grid Symposium,
Innsbruck;
09-22-2006.
-
J. Schweifer:
"W2GRID - a perl based middleware";
Talk: Dept. Earth Sciences, University Cambridge,
Cambridge, UK;
09-13-2006.
-
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Interaction of h-BN with metal surfaces";
Talk: Nanomesh Workshop 2006,
Braunwald, CH;
09-17-2006
- 09-20-2006.
More information
-
M. Corso, A. Goriachko, R. Laskowski, S. Berner, M. Morscher, H. Over, P. Blaha, T. Greber, J. Osterwalder:
"Is short-rang order detrimental to long-range order in large-scale self-assembly";
Talk: Nanomesh Workshop 2006,
Braunwald, CH;
09-17-2006
- 09-20-2006.
More information
-
T. Gallauner, P. Blaha, K. Schwarz:
"Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/Ni(111)";
Poster: Nanomesh Workshop 2006,
Braunwald, CH;
09-17-2006
- 09-20-2006.
More information
-
P. Blaha, R. Laskowski, T. Gallauner, K. Schwarz:
"h-BN on transition metal surfaces";
Keynote Lecture: Nanomesh Workshop 2006,
Braunwald,CH (invited);
09-17-2006
- 09-20-2006.
More information
-
G. Schmidt, P. Blaha, K. Schwarz:
"DFT-Berechnungen von Sulfosalzen mit WIEN2k";
Talk: Universität Salzburg,
Salzburg;
06-14-2006.
-
P. Blaha:
"Theoretical description of transition metal compounds using WIEN2k";
Talk: Swiss Light Source, PSI,
Villingen (invited);
06-30-2006
- 06-30-2006.
-
K. Schwarz:
"DFT calculations with WIEN2k";
Keynote Lecture: Mineral Physics with Computation and Experiment (CECAM/Psi-k workshop),
Lyon, Fr (invited);
06-19-2006
- 06-23-2006.
-
J. Schweifer:
"W2Grid in two applications";
Talk: 13th Aurora Plenary Meeting,
Strobl/Wolfgangsee;
06-09-2006
- 06-11-2006.
-
R. Laskowski:
"Relativistic effects (spin-orbit) and (non-collinear) magnetism";
Talk: 12th WIEN2k workshop,
Wien (invited);
04-19-2006
- 04-20-2006.
-
P. Blaha:
"An overview of the WIEN2k package";
Talk: 12th WIEN2k workshop,
Wien (invited);
04-19-2006
- 04-20-2006.
-
K. Schwarz:
"Density functional theory and the concepts of the augmented-plane-wave plus local orbitals";
Talk: 12th WIEN2k workshop,
WIEN (invited);
04-19-2006
- 04-20-2006.
-
K. Schwarz:
"Atomic scale simulations of modern materials with WIEN2k";
Talk: Jozef Stefan Institut,
Ljubljana (invited);
04-05-2006.
-
P. Blaha:
"Large scale computations with WIEN2k";
Talk: Universität Santiago de Compostela,
Spanien (invited);
03-22-2006
- 03-28-2006.
-
P. Blaha:
"The ferroelectric phase transition in Aurivillius compounds";
Talk: Institut for High Performance Computing, Singapore,
Singapore (invited);
03-13-2006
- 03-17-2006.
-
P. Blaha:
"Charge and orbital ordering in solids";
Talk: Institut for High Performance Computing, Singapore,
Singapore (invited);
03-13-2006
- 03-17-2006.
-
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Boron nitride nanomesh on metal surfaces";
Talk: 21. Workshop on Novel Materials and Superconductivity,
Planneralm/Stmk.;
02-11-2006
- 02-18-2006.
More information