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CATEGORIES:Lennard-Jones Centre
SUMMARY:Ab initio calculations  of phonon-phonon and  elec
 tron-phonon interactions: application to transport
  - Laurent Chaput\, Université de Lorraine\, Insti
 tut Universitaire de France
DTSTART;TZID=Europe/London:20230313T140000
DTEND;TZID=Europe/London:20230313T143000
UID:TALK197989AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/197989
DESCRIPTION:Within the last 10 years\, it has been possible to
  compute phonon-phonon interactions\, and therefor
 e the lattice thermal conductivity of bulk materia
 ls\, using ab initio methods. The interactions bet
 ween the phonons are obtained from density functio
 nal theory and this information is incorporated in
 to the Boltzmann equation to obtain the thermal co
 nductivity. The good accuracy obtained from those 
 calculations allows trying to use them to find new
  materials using artificial intelligence and to pe
 rform multiscale modelling. We will show a few exa
 mples of such calculations.\nAlong the same lines\
 , it is also possible to compute electron-phonon i
 nteractions from ab initio calculations\, and ther
 efore to obtain electronic transport coefficients\
 , such as electrical conductivity and thermopower.
  We will show a few examples of such calculations\
 , as well as our recent implementations.\n\nRefere
 nces:\n\n[0] Phonon-phonon interactions in transit
 ion metals\n      Laurent Chaput\, Atsushi Togo\, 
 Isao Tanaka\, and Gilles Hug\n      Phys. Rev. B 8
 4\, 094302 (2011)\n\n[1] A direct solution to the 
 phonon Boltzmann equation\n      L. Chaput\n      
 Phys. Rev. Lett\, 110\, 265506 (2013)\n\n[2] Distr
 ibution 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-princip
 les \n      anharmonic lattice   dynamics calculat
 ions and Bayesian optimization\n      A. Seko\, A.
  Togo\, H. Hayashi\, K. Tsuda\, L. Chaput\, I. Tan
 aka\n      Phys. Rev. Lett. 115\, 205901 (2015)\n\
 n[4] ZnSb polymorphs with improved thermoelectric 
 properties\n      M. Amsler\, S. Goedecker\, W. Ze
 ier\, G. J. Snyder\, C. Wolverton\, L. Chaput\, \n
       Chem. Mat. 28\, 2912 (2016)\n\n[5] Ab initio
  based calculations of the thermal conductivity 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-p
 honon interaction within the projector      augmen
 ted-wave method\, L. Chaput\, Atsushi Togo\, and I
 sao Tanaka\, \n      Phys. Rev. B 100\, 174304 (20
 19)\n\n[7] Zero-point Renormalization of the Band 
 Gap of Semiconductors and Insulators `\n      Usin
 g the PAW Method\, Manuel Engel\, Henrique Miranda
 \, Laurent Chaput\, Atsushi Togo\, Carla Verdi\, M
 artijn Marsman\, Georg Kresse\, \n      Phys. Rev.
  B 106\, 094316 (2022)\n
LOCATION:Department of Chemistry\, Cambridge\,  Pfizer Lect
 ure Theatre
CONTACT:Dr M. Simoncelli
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