Maier, Stefan, Gaultois, Michael W 
ORCID: 0000-0003-2172-2507, Matsubara, Nami, Surta, Wesley ORCID: 0000-0002-2882-6483, Damay, Francoise, Hebert, Sylvie, Hardy, Vincent, Berthebaud, David and Gascoin, Franck
(2021)
Sb-5<i>s</i> lone pair dynamics and collinear magnetic ordering in Ba<sub>2</sub>FeSbSe<sub>5</sub>.
PHYSICAL REVIEW B, 103 (5).
054115-.
Abstract
Neutron diffraction and X-ray pair distribution function (XPDF) experiments were performed in order to investigate the magnetic and local crystal structures of Ba2FeSbSe5 and to compare them to the average (i.e. long-range) structural model, previously obtained by single crystal X-ray diffraction. Changes in the local crystal structure (i.e. in the second coordination sphere) are observed upon cooling from 295 K to 95 K resulting in deviations from the average (i.e. long-range) crystal structure. This work demonstrates, that these observations cannot be explained by local or long-range magnetoelastic effects involving Fe-Fe correlations. Instead, we found, that the observed differences between local and average crystal structure can be explained by Sb-5s lone pair dynamics. We also find, that below the N\'eel temperature (TN = 58 K), the two distinct magnetic Fe3+ sites order collinearly, such that a combination of antiparallel and parallel spin arrangements along the b-axis results. The nearest-neighbor arrangement (J1 = 6 {\AA}) is fully antiferromagnetic, while next-nearest-neighbor interactions are ferromagnetic in nature.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | cond-mat.mtrl-sci, cond-mat.mtrl-sci |
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 03 Sep 2021 16:14 |
| Last Modified: | 15 Mar 2024 14:45 |
| DOI: | 10.1103/PhysRevB.103.054115 |
| Open Access URL: | https://arxiv.org/abs/2102.06484 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3135784 |
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