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First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4
Open AccessArticle

Mössbauer Spectroscopy of Triphylite (LiFePO4) at Low Temperatures

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Department of Low Temperature Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, CZ-180 00 Prague, Czech Republic
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Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, CZ-121 16 Prague, Czech Republic
*
Author to whom correspondence should be addressed.
Condens. Matter 2019, 4(4), 86; https://doi.org/10.3390/condmat4040086
Received: 1 September 2019 / Revised: 14 October 2019 / Accepted: 16 October 2019 / Published: 18 October 2019
Low temperature magnetic ordering in the LiFePO 4 compound is investigated experimentally using Mössbauer spectroscopy and theoretically via first principles calculations. The evaluation of experiment carried out on a powder sample is compatible with an antiferromagnetic order of Fe ion magnetic moments. When an external magnetic field is applied, Fe magnetic moments start to deviate slightly from the [010] easy magnetization direction. These findings are confirmed by means of first principles calculations, which also suggest the magnitude of single ion magnetic anisotropy and orbital and spin-dipolar contributions to the magnetic hyperfine field, which is eventually in a good agreement with the experiment. Diffraction and magnetic measurements complement the study. View Full-Text
Keywords: LiFePO4; Mössbauer spectroscopy; antiferromagnetic order; density functional theory LiFePO4; Mössbauer spectroscopy; antiferromagnetic order; density functional theory
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Kmječ, T.; Kohout, J.; Dopita, M.; Veverka, M.; Kuriplach, J. Mössbauer Spectroscopy of Triphylite (LiFePO4) at Low Temperatures. Condens. Matter 2019, 4, 86.

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