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SUMMARY:Ab initio calculations  of phonon-phonon and  electron-phonon inte
 ractions: application to transport - Laurent Chaput\, Université de Lorra
 ine\, Institut Universitaire de France
DTSTART:20230313T140000Z
DTEND:20230313T143000Z
UID:TALK197989@talks.cam.ac.uk
CONTACT:Dr M. Simoncelli
DESCRIPTION:Within the last 10 years\, it has been possible to compute pho
 non-phonon interactions\, and therefore the lattice thermal conductivity o
 f bulk materials\, using ab initio methods. The interactions between the p
 honons are obtained from density functional theory and this information is
  incorporated into the Boltzmann equation to obtain the thermal conductivi
 ty. The good accuracy obtained from those calculations allows trying to us
 e them to find new materials using artificial intelligence and to perform 
 multiscale modelling. We will show a few examples of such calculations.\nA
 long the same lines\, it is also possible to compute electron-phonon inter
 actions from ab initio calculations\, and therefore to obtain electronic t
 ransport coefficients\, such as electrical conductivity and thermopower. W
 e will show a few examples of such calculations\, as well as our recent im
 plementations.\n\nReferences:\n\n[0] Phonon-phonon interactions in transit
 ion metals\n      Laurent Chaput\, Atsushi Togo\, Isao Tanaka\, and Gilles
  Hug\n      Phys. Rev. B 84\, 094302 (2011)\n\n[1] A direct solution to th
 e phonon Boltzmann equation\n      L. Chaput\n      Phys. Rev. Lett\, 110\
 , 265506 (2013)\n\n[2] Distribution of phonon lifetime in Brillouin zone\n
       A. Togo\, L. Chaput\, and I. Tanaka\n      Phys. Rev. B 91\, 094306 
 (2015)\n\n[3] Discovery of low thermal conductivity compounds with first-p
 rinciples \n      anharmonic lattice   dynamics calculations and Bayesian 
 optimization\n      A. Seko\, A. Togo\, H. Hayashi\, K. Tsuda\, L. Chaput\
 , I. Tanaka\n      Phys. Rev. Lett. 115\, 205901 (2015)\n\n[4] ZnSb polymo
 rphs with improved thermoelectric properties\n      M. Amsler\, S. Goedeck
 er\, W. Zeier\, G. J. Snyder\, C. Wolverton\, L. Chaput\, \n      Chem. Ma
 t. 28\, 2912 (2016)\n\n[5] Ab initio based calculations of the thermal con
 ductivity at the micron scale\n       L. Chaput\, J. Larroque\, P. Dollfus
 \, J. Saint-Martin\, D. Lacroix \, \n       Appl. Phys. Lett. 112\, 033104
  (2018)\n\n[6] Finite-displacement computation of the electron-phonon inte
 raction within the projector      augmented-wave method\, L. Chaput\, Atsu
 shi Togo\, and Isao Tanaka\, \n      Phys. Rev. B 100\, 174304 (2019)\n\n[
 7] Zero-point Renormalization of the Band Gap of Semiconductors and Insula
 tors `\n      Using the PAW Method\, Manuel Engel\, Henrique Miranda\, Lau
 rent Chaput\, Atsushi Togo\, Carla Verdi\, Martijn Marsman\, Georg Kresse\
 , \n      Phys. Rev. B 106\, 094316 (2022)\n
LOCATION:Department of Chemistry\, Cambridge\,  Pfizer Lecture Theatre
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