Preprint

FZJ-2022-01458

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Atomic‐Scale Observation of Off‐Centering Rattlers in Filled Skutterudites

Ge, Z.-H. ; Li, W.-J. ; Feng, J. ; Zheng, F. (Corresponding author)FZJ* ; Jia, C.-L. (Corresponding author)FZJ* ; Wu, D. ; Jin, L. (Corresponding author)FZJ*

2022
Wiley-VCH Weinheim

Please use a persistent id in citations: http://hdl.handle.net/2128/31384

Abstract: As one of the most fundamental order parameters, the coordinate order of atoms is a cornerstone in determining the physical and chemical properties of materials. Off-centering shifts of atoms from their centrosymmetric positions, a phenomenon that is closely related to symmetry breaking and structural transitions in crystals, is of key importance in modifying a broad range of fundamental properties, such as ferroelectricity, antiferroelectricity, and piezoelectricity. In thermoelectric materials, which can be used to directly interconvert heat to electricity, off-centering has been proposed in, e.g., lead tellurides, halide perovskites, type I and II clathrates, and filled skutterudites, to be the physical origin of the experimentally measured exceptionally low thermal conductivity, but only indirectly supported from structural refinements and experimental/theoretical vibration mode analyses. In this work, Yb partially filled and Ce fully filled skutterudite is taken as a model system for directly measuring the off-centering shifts of filler atoms, i.e., rattlers, with picometer precision in real space, by means of atomic-resolution negative spherical aberration imaging transmission electron microscopy. This finding allows an in-depth understanding of the relationship between the off-centering and the thermoelectric performance, and the presented methodology here is also applicable to investigate the off-centering phenomena in other functional materials, e.g., ferroelectrics and solar cells.

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Contributing Institute(s):

1. Physik Nanoskaliger Systeme (ER-C-1)

Research Program(s):

1. 5351 - Platform for Correlative, In Situ and Operando Characterization (POF4-535) (POF4-535)

Appears in the scientific report 2022

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 25 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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