Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session K22: Electrons, Phonons, Electron-Phonon Scattering and Phononics II
8:00 AM–11:00 AM,
Wednesday, March 6, 2019
BCEC
Room: 157C
Sponsoring
Units:
DCOMP DMP
Chair: Boris Kozinsky, Harvard University
Abstract: K22.00006 : Generalized Fröhlich model vs accurate first-principles: zero-point renormalisation in polar semiconductors and insulators.*
9:24 AM–9:36 AM
Presenter:
Véronique Brousseau-Couture
(Université de Montréal and RQMP, Montréal, Québec, Canada)
Authors:
Véronique Brousseau-Couture
(Université de Montréal and RQMP, Montréal, Québec, Canada)
Anna Miglio
(Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium)
Matteo Giantomassi
(Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium)
Gabriel Antonius
(Department of Physics, University of California at Berkeley, California 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 9)
Yang-Hao Chan
(Department of Physics, University of California at Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, Californi)
Michel Cote
(Université de Montréal and RQMP, Montréal, Québec, Canada)
Xavier Gonze
(Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium)
We compute the ZPR from FP for more than 20 polar binary semiconductors and insulators, and compare these results to those from a generalized Fröhlich model, in which the needed parameters are computed from FP. Despite the lack of Debye-Waller (DW) and interband contributions, we find that the simple Fröhlich approach agrees with FP results within a factor of two for most materials. We analyze the cancellation between the DW and Fan contributions from acoustic modes, and discuss the size of interband contributions in terms of Eliashberg functions. We finally develop a method to estimate the converged ZPR from coarser phonon samplings.
[1] G. Antonius et al, PRB 92, 085137 (2015); S. Poncé et al, J. Chem. Phys. 143, 102813 (2015).
*NSERC grants RGPIN2016-06666, Calcul Québec and Compute Canada.
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