Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session P20: First-principles Modeling of Excited-state Phenomena in Materials IX: Applications of First Principles Methods to Magnetic and Catalytic Materials
2:30 PM–5:30 PM,
Wednesday, March 6, 2019
BCEC
Room: 157A
Sponsoring
Units:
DCOMP DMP GMAG
Chair: David Strubbe, University of California, Merced
Abstract: P20.00003 : Electron-phonon coupling in photoexcited Bi2Te3*
3:18 PM–3:30 PM
Presenter:
Jose Querales-Flores
(Tyndall National Institute)
Authors:
Jose Querales-Flores
(Tyndall National Institute)
Ivana Savic
(Tyndall National Institute)
Éamonn Murray
(Department of Physics and Department of Materials, Imperial College London)
Stephen B Fahy
(Department of Physics, University College Cork)
Jonathan Sobota
(Department of Applied Physics, Stanford University)
Samuel W Teitelbaum
(SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences)
Takahiro Sato
(Stanford PULSE Institute, SLAC National Accelerator Laboratory)
Matthieu Chollet
(Stanford PULSE Institute, SLAC National Accelerator Laboratory)
James M Glownia
(SLAC National Accelerator Laboratory)
Mariano Trigo
(SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences)
Trevor P Bailey
(Department of Physics, University of Michigan)
Ctirad Uher
(Department of Physics, University of Michigan)
Patrick S Kirchmann
(SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences)
Zhi-Xun Shen
(Stanford University)
Costel R. Rotundu
(Department of Applied Physics, Stanford University)
Thomas Henighan
(Stanford University)
David A Reis
(Stanford University)
Bi2Te3 is a topological insulator and thermoelectric material with a high figure-of-merit at room temperature. Strong spin-orbit coupling leads to the inversion of its bulk valence and conduction bands, which results in the formation of topologically-protected surface states [1]. Despite this protection, the surface states may be scattered by lattice vibrations [2]. Here we study the electron-phonon interaction of the surface states in Bi2Te3 using density functional theory and density functional perturbation theory. We calculate the deformation potentials of the surface states due to coupling to the coherent A1g modes driven by photoexcitation. Our computed deformation potential values agree well with those obtained from time-resolved ARPES measurements and time-resolved Bragg diffraction. Our calculations also quantitatively reproduce the experimentally observed magnitude of the surface phonon softening. These findings open opportunities for reliable first principles predictions of the topological transport properties of Bi2Te3 and related V2-VI3 materials.
[1] Y. L. Chen et al, Nature 325, 178 (2009)
[2] K. Shrestha et al, Phys. Rev. B 95, 195113 (2017)
*
This work was supported by Science Foundation Ireland under Investigators Programme No. 15/IA/3160.
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