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PGI Colloquium
Prof. Dr. Peter Blaha
(Technische Universität Wien)

PGI Lecture Hall, Building 04.8, 2nd floor, Room 365

begin
23.May.2014 11:00
end
23.May.2014

"Theoretical NMR spectroscopy in solids"

I will give an introduction on how to model NMR chemical shifts [1] and quadrupole interactions [2] in solids using periodic boundary conditions, Density Functional Theory (DFT) and in particular our WIEN2k code[3]. I will discuss the accuracy and limitations of this approach [4] with an emphasis on understanding the origin [5] 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.

[1] R. Laskowski, P. Blaha: "Calculating NMR chemical shifts using the augmented plane-wave method"; Physical Review B, 89 (2014), 014402.

[2] 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.

[3] http://www.wien2k.at

[4] R. Laskowski, P. Blaha, F. Tran: "Assessment of DFT functionals with NMR chemical shifts";
Physical Review B, 87 (2013), 195130.

[5] R. Laskowski, P. Blaha: "Origin of NMR shielding in fluorides"; Physical Review B, 85 (2012), 245117.

Contact

Dr. Gustav Bihlmayer
Phone: +49 2461 61-4677
Fax: +49 2461 61-2850
email: g.bihlmayer@fz-juelich.de

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