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Berlin 2015 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 17: Modeling and Data Analysis

DY 17.2: Talk

Tuesday, March 17, 2015, 09:45–10:00, BH-N 333

Optical detection of infrared and Raman modes in NdFeO3 under pressure * theory and experiment — •K. M. Lebecki4, D. Legut5, M. Mihalik jr.1, M. Míšek2,6, M. Vávra1,3, M. Mihalik1, K. V. Kamenev2, and M. Zentková11Institute of Experimental Physics, Slovak Academy of Sciences, Košice, Slovak Republic — 2Centre for Science at Extreme Conditions, University of Edinburgh, Edinburgh, United Kingdom — 3Institute of Chemistry, Faculty of Science, P. J. Šafarik University, Košice, Slovak Republic — 4Nanotechnology Centre, VSB Technical University of Ostrava, Ostrava-Poruba, Czech Republic — 5IT4Innovations Centre, VSB Technical University of Ostrava, Ostrava-Poruba, Czech Republic — 6Faculty of Mathematics and Physics, Charles University in Prague, Czech Republic

We determine lattice vibrations in NdFeO3 crystal using first-principles calculations. We assign them to Raman- and infrared active modes according to the group theory. The direct method is used to obtain the Hellman-Feynman forces. The supercell approach with the finite displacement method is used to calculate phonon properties. Lattice vibrations, phonon density of states, dispersion curves, etc. are obtained by the Phonopy program within harmonic approximation. Finally, our results are compared with other calculations using interatomic force constants and with our Raman experimental data for pressures up to 110 kbar.

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