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Intrinsic localized mode and low thermal conductivity of PbSe
CALTECH, CA 91125 USA.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. CALTECH, CA 91125 USA.
CALTECH, CA 91125 USA.
2017 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 95, no 1, article id 014302Article in journal (Refereed) Published
Abstract [en]

Lead chalcogenides such as PbS, PbSe, and PbTe are of interest for their exceptional thermoelectric properties and strongly anharmonic lattice dynamics. Although PbTe has received the most attention, PbSe has a lower thermal conductivity and a nonlinear temperature dependence of thermal resistivity despite being stiffer, trends that prior first-principles calculations have not fully reproduced. Here, we use ab initio calculations that explicitly account for strong anharmonicity and a computationally efficient stochastic phase-space sampling scheme to identify the origin of this low thermal conductivity as an anomalously large anharmonic interaction, exceeding in strength that in PbTe, between the transverse optic and longitudinal acoustic branches. The strong anharmonicity is reflected in the striking observation of an intrinsic localized mode that forms in the acoustic frequencies. Our work shows the deep insights into thermal phonons that can be obtained from ab initio calculations that do not rely on perturbations from the ground-state phonon dispersion.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 95, no 1, article id 014302
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-134301DOI: 10.1103/PhysRevB.95.014302ISI: 000391305600003OAI: oai:DiVA.org:liu-134301DiVA, id: diva2:1071706
Note

Funding Agencies|DARPA MATRIX program [HR0011-15-2-0039]; Swedish Research Council (VR) program [637-2013-7296]; National Science Foundation [ACI-1053575]; Swedish National Infrastructure for Computing (SNIC) at PDC Center (High Performance Computing at the KTH Royal Institute of Technology); National Supercomputer Centre (NSC) at Linkoping University

Available from: 2017-02-06 Created: 2017-02-03 Last updated: 2017-02-22

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