Phonon thermal transport in Bi2Te3 from first principles

Hellman, Olle; Broido, David A.

doi:10.1103/PhysRevB.90.134309

Title: Phonon thermal transport in ${Bi}_{2} {Te}_{3}$ from first principles

Journal Article · Wed Oct 01 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.134309· OSTI ID:1370998

Hellman, Olle; Broido, David A.

We present first-principles calculations of the thermal and thermal transport properties of Bi 2 Te 3 that combine an ab initio molecular dynamics (AIMD) approach to calculate interatomic force constants (IFCs) along with a full iterative solution of the Peierls-Boltzmann transport equation for phonons. The newly developed AIMD approach allows determination of harmonic and anharmonic interatomic forces at each temperature, which is particularly appropriate for highly anharmonic materials such as Bi 2 Te 3 . The calculated phonon dispersions, heat capacity, and thermal expansion coefficient are found to be in good agreement with measured data. The lattice thermal conductivity, κ l , calculated using the AIMD approach nicely matches measured values, showing better agreement than the κ l obtained using temperature-independent IFCs. A significant contribution to κ l from optic phonon modes is found. Already at room temperature, the phonon line shapes show a notable broadening and onset of satellite peaks reflecting the underlying strong anharmonicity.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

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

DOE Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1370998

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 13; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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Title: Phonon thermal transport in Bi 2 Te 3 from first principles

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Title: Phonon thermal transport in ${Bi}_{2} {Te}_{3}$ from first principles