Journal article
Topological Analysis of the Experimental Electron Density in Multiferroic Antiferromagnet Ba2MnGe2O7
IEEE transactions on magnetics, v 58(2), pp 1-6
01 Feb 2022
Abstract
In the field of magnetoelectric coupling, especially via the spin-dependent metal-ligand d-p hybridization mechanism found in multiferroic Ba2MGe2O7 (M = Mn, Co), detailed knowledge of the microscopic structural parameters is essential, also for the theoretical modeling. In this article, we report a systematic structural study of Ba2MnGe2O7 single crystal under varying temperatures between 110 and 673 K using non-destructive in situ single crystal synchrotron radiation diffraction. The maximum entropy method (MEM) was applied to the X-ray diffraction data for the determination of the deformation in the electron density and the orbital hybridization between the 3d of Mn and 2p of O in the Mn-O bond. Within this entire temperature range, the structure was described in a single crystallographic space group P (4) over bar2(1)m and no structural phase transition has been detected. Interestingly, the forbidden reflections, which arise from multiple diffractions so-called "Renninger effect," were observed at all temperatures without any symmetry lowering. The changes in the structural parameters [bond-lengths, bond-angles, anisotropic displacement parameters, and electron density distributions (EDDs) of the atoms] with temperature are revealed, helping to understand some aspects comprising orbital hybridization in multiferroic Ba2MnGe2O7.
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Details
- Title
- Topological Analysis of the Experimental Electron Density in Multiferroic Antiferromagnet Ba2MnGe2O7
- Creators
- Rajesh Dutta - Heinz Maier-Leibnitz ZentrumHenrik Thoma - Heinz Maier-Leibnitz ZentrumDmitry Chernyshov - Swiss Norwegian Beam Lines, ESRF, F-38042 Grenoble, FranceBalint Nafradi - École Polytechnique Fédérale de LausanneTakatsugu Masuda - Yokohama City UniversityArmin Kriele - Heinz Maier-Leibnitz ZentrumVladimir Hutanu - Heinz Maier-Leibnitz Zentrum
- Publication Details
- IEEE transactions on magnetics, v 58(2), pp 1-6
- Publisher
- IEEE
- Number of pages
- 6
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000745538100045
- Scopus ID
- 2-s2.0-85107194976
- Other Identifier
- 991022004201904721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Engineering, Electrical & Electronic
- Physics, Applied