Prof. Dr. Peter Blaha
(Technische Universität Wien)
PGI Lecture Hall, Building 04.8, 2nd floor, Room 365
- 23.May.2014 11:00
"Theoretical NMR spectroscopy in solids"
I will give an introduction on how to model NMR chemical shifts  and quadrupole interactions  in solids using periodic boundary conditions, Density Functional Theory (DFT) and in particular our WIEN2k code. I will discuss the accuracy and limitations of this approach  with an emphasis on understanding the origin  of the observed chemical shifts or quadrupole splittings. Finally I will show various examples starting from a series of very simple systems and moving on to rather complex materials, where the combination of experiment and theory can help to come to an unambiguous interpretation of the experiments.
 R. Laskowski, P. Blaha: "Calculating NMR chemical shifts using the augmented plane-wave method"; Physical Review B, 89 (2014), 014402.
 M. Body, C. Legein, J. Buzare, G. Silly, P. Blaha, C. Martineau, F. Calvayrac: "Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of 27AlElectric Field Gradients"; Journal of Physical Chemistry A, 111 (2007), S. 11873 - 11884.
 R. Laskowski, P. Blaha, F. Tran: "Assessment of DFT functionals with NMR chemical shifts";
Physical Review B, 87 (2013), 195130.
 R. Laskowski, P. Blaha: "Origin of NMR shielding in fluorides"; Physical Review B, 85 (2012), 245117.
Fax: +49 2461 61-2850