Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session R22: Electrons, Phonons, Electron-Phonon Scattering and Phononics V
8:00 AM–11:00 AM,
Thursday, March 7, 2019
BCEC
Room: 157C
Sponsoring
Unit:
DCOMP
Chair: Mu Wang, American Physical Society
Abstract: R22.00009 : First-principles study of structural phase transition and thermal transport in halide perovskite CsPbBr3
10:00 AM–10:12 AM
Presenter:
Terumasa Tadano
(International Center for Young Scientists, National Institute for Materials Science)
Authors:
Terumasa Tadano
(International Center for Young Scientists, National Institute for Materials Science)
Wissam Saidi
(Mechanical Engineering & Materials Science, University of Pittsburgh)
In this study, we applied the recently developed self-consistent phonon (SCP) scheme [1] to investigate the three different phases of all-inorganic perovskite CsPbBr3, and calculated the thermal conductivity κL and vibrational free energy from first principles. The SCP theory incorporates the anharmonic effect non-perturbatively and enables us to obtain well-defined phonons of the high-temperature phases. Also, we predicted the structural phase-transition temperatures Tc of CsPbBr3 by comparing the anharmonic free-energy of the three phases. We will demonstrate the validity of our approach by comparing the predicted κL and Tc values with available experimental data and discuss the origin of the low κL.
[1] T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015); J. Phys. Soc. Jpn. 87, 041015 (2018).
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