Berlin 2015 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 17: Modeling and Data Analysis
DY 17.2: Vortrag
Dienstag, 17. März 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. Zentková1 — 1Institute 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.