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Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2022

Lattice dynamics of BaFe2Se3

Résumé

Abstract This paper presents a study of the lattice dynamics in BaFe 2 Se 3 . We combined first-principle calculations, infrared measurements and a thorough symmetry analysis. Our study confirms that Pnma cannot be the space group of BaFe 2 Se 3 , even at room temperature. The phonons assignment requires Pm to be the BaFe 2 Se 3 space group, not only in the magnetic phase, but also in the paramagnetic phase at room temperature. This is due to a strong coupling between a short-range spin-order along the ladders, and the lattice degrees of freedom associated with the Fe–Fe bond length. This coupling induces a change in the bond-length pattern from an alternated trapezoidal one (as in Pnma ) to an alternated small/large rectangular one. Out of the two patterns, only the latter is fully compatible with the observed block-type magnetic structure. Finally, we propose a complete symmetry analysis of the BaFe 2 Se 3 phase diagram in the 0–600 K range.
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Dates et versions

hal-03812398 , version 1 (12-10-2022)

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M Weseloh, V Balédent, W Zheng, M Verseils, P Roy, et al.. Lattice dynamics of BaFe2Se3. Journal of Physics: Condensed Matter, 2022, 34 (25), pp.255402. ⟨10.1088/1361-648X/ac640d⟩. ⟨hal-03812398⟩
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