Correlated local dipoles in PbTe

Sangiorgio, Boris; Bozin, Emil S.; Malliakas, Christos D.; Fechner, Michael; Simonov, Arkadiy; Kanatzidis, Mercouri G.; Billinge, Simon J. L.; Spaldin, Nicola A.; Weber, Thomas

doi:10.1103/PhysRevMaterials.2.085402

Title: Correlated local dipoles in PbTe

Journal Article · 30 July 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.2.085402 · OSTI ID:1459170

Sangiorgio, Boris ^[1];

^[2]; Malliakas, Christos D. ^[3]; Fechner, Michael ^[1]; Simonov, Arkadiy ^[1]; Kanatzidis, Mercouri G. ^[3]; Billinge, Simon J. L. ^[4]; Spaldin, Nicola A. ^[1]; Weber, Thomas ^[1]

Federal Inst. of Technology, Zurich (Switzerland). Dept. of Materials
Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry
Columbia Univ., New York, NY (United States). Dept. of Applied Physics and Applied Mathematics; Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.

We present a combined single-crystal x-ray diffuse scattering and ab-initio molecular dynamics study of lead telluride, PbTe. Well-known for its thermoelectric and narrow-gap semiconducting properties, PbTe recently achieved further notoriety following the report of an unusual off-centering of the lead atoms, accompanied by a local symmetry breaking, on heating. This observation, which was named emphanisis, ignited considerable controversy regarding the details of the underlying local structure and the appropriate interpretation of the total scattering experiments. In this study, we identify an unusual correlated local dipole formation extending over several unit cells with an associated local reduction of the cubic symmetry in both our x-ray diffuse scattering measurements and our molecular dynamics simulations. Importantly, when averaged spatially or temporally, the most probable positions for the ions are at the centers of their coordination polyhedra. Our results therefore clarify the nature of the local symmetry breaking, and reveal the source of the earlier controversy regarding the existence or absence of off-centering. Finally, we provide an interpretation of the behavior in terms of coupled soft optical and acoustic modes, which is linked also to the high thermoelectric performance of PbTe.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 1459170

Alternate ID(s):: OSTI ID: 1463047

Report Number(s):: BNL-206808-2018-JAAM; TRN: US1901546

Journal Information:: Physical Review Materials, Vol. 2, Issue 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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