0483567 - FZÚ 2018 RIV US eng J - Článek v odborném periodiku
Řezníček, R. - Chlan, V. - Štěpánková, H. - Novák, Pavel - Żukrowski, J. - Kozlowski, A. - Kakol, Z. - Tarnawski, Z. - Honig, J.M.
Understanding the Mossbauer spectrum of magnetite below the Verwey transition: ab initio calculations, simulation, and experiment.
Physical Review B. Roč. 96, č. 19 (2017), s. 1-10, č. článku 195124. ISSN 2469-9950. E-ISSN 2469-9969
Institucionální podpora: RVO:68378271
Klíčová slova: magnetite * Mossbauer effect * density functional theory * modelling
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.813, rok: 2017 ; AIS: 1.142, rok: 2017
DOI: https://doi.org/10.1103/PhysRevB.96.195124

Magnetite is often the subject of Mossbauer spectroscopy experiments either as a part of fundamental research of this compound or during various geological studies. However, the complicated structure of the low-temperature phase of magnetite exhibits 24 crystallographic iron sites, which presents a considerable obstruction for spectrum interpretation. In this work, we carried out ab initio calculations to obtain a complete set of hyperfine parameters of all the sites, and we used these parameters to simulate the corresponding Mossbauer spectrum. Simulation analysis suggested an approximation of the spectrum by four sextets. Parameters of these four sextets were calculated, and the approximation was shown to be appropriate. Further, the Mossbauer spectrum of a high-quality synthetic single crystal of magnetite was measured at 4 K, allowing for a comparison of the theoretical results with the experimental data. Finally, the four-sextet approximation was successfully applied to fit the measured spectrum.
Trvalý link: http://hdl.handle.net/11104/0278815