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DTSTART:20160609T110000
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URL:https://murmitoyen.com/events/vanille/udem/detail/703801-ab-initio-simu
 lations-of-semiconducting-materials-for-nuclear-energy-production-fabien-b
 runeval-cea-saclay-france
LOCATION:Université de Montréal - Pavillon Roger-Gaudry\, 2900\, chemin d
 e la Tour\, Montréal\, QC\, Canada\, H3T 1J6
SUMMARY:Ab initio simulations of semiconducting materials for nuclear energ
 y production - Fabien Bruneval (CEA Saclay\, France)
DESCRIPTION:Fabien Bruneval\, Service de Recherches de Métallurgie Physiqu
 e\, CEA Saclay\, France
\nAbstract:
\nIn a nuclear environment\, the mater
 ials are subjected to a constant irradiation\, which continuously modify t
 he properties of materials:Impurities are implanted through irradiation or
  nuclear fission and atoms of the materials are displaced and form self-in
 terstitials and vacancies.These defects may have detrimental effects on th
 e material's properties.On the contrary\, in the electronic industry\, def
 ects and impurities may be deliberately introduced in a controlled manner 
 in order to engineer the electrical\, transport or optical properties.
\nH
 owever\, despite their technological importance\, defects are difficult to
  characterize experimentally. Quantum mechanical first principles calculat
 ions offer a complementary description. However\, first principles calcula
 tions for defects are still challenging for several reasons: The structura
 l models required for a converged description of a defect contain a large 
 number of atoms and therefore make a quantum mechanical calculation comput
 ationally very expensive. Furthermore\, the point defect properties are st
 rongly affected by the exchange-correlation approximation employed in the 
 calculations.
\nIn a first part\, I will present recent advances for the q
 uantitative prediction of defect properties. The talk will focus on hybrid
  functionals and on the so-called GW [1] and Random-Phase approximations [
 2] of the many-body problem. The results will be exemplified with two rele
 vant materials for the energy production: SiC for the nuclear industry [3]
  and semiconductors for the photovoltaic applications [4\,5].
\nIn a secon
 d part\, I will present the ab initio description of the ion/matter intera
 ction as it occurs in irradiation. Thanks to the linear-response theory\, 
 we have been able to produce the first fully converged calculations for th
 e penetration of proton irradiation in bulk materials [7].
\nVous pouvez c
 onsulter la page web de Fabien Bruneval au http://www.molgw.org/bruneval/i
 ndex.html.
\nCette conférence est présentée par le RQMP Versant Nord du
  Département de physique de l'Université de Montréal et le Départem
 ent de génie physique de Polytechnique Montréal.
\n[1] F. Bruneval\, Ph
 ys. Rev. Lett. 103\, 176403 (2009).[2] F. Bruneval\, Phys. Rev. Lett. 108\
 , 256403 (2012).[3] F. Bruneval and G. Roma\, Phys. Rev. B 83\, 144116 (20
 11).[4] G. Petretto and F. Bruneval\, Phys. Rev. Applied 1\, 024005 (2014)
 .[5] G. Petretto and F. Bruneval\, Phys. Rev. B 92\, 224111 (2015).[7] A.A
 . Shukri\, F. Bruneval\, and L. Reining\, Phys. Rev. B 93\, 035128 (2016).
 
\n 
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