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BEGIN:VEVENT
DTSTAMP:20261006T210831Z
DTSTART;VALUE=DATE-TIME:20250303T130000
DTEND;VALUE=DATE-TIME:20250303T140000
SUMMARY:WCPM: Ivana Savic\, KCL
TZID:Europe/London
UID:20250303-8ac672c493cda1240193cff1bb0b17c2@warwick.ac.uk
CREATED:20250217T093145Z
DESCRIPTION:Location: A2.05B (there will be an informal sandwich lunch ou
 tside D2.02 at 12.30) Time: 13.00-14.00 To join this meeting online clic
 k here. Link opens in a new windowLink opens in a new window Title: Firs
 t principles simulations of electron-phonon coupling and thermoelectric 
 transport in PbTe I will describe our recent development of a first prin
 ciples thermoelectric transport model based on the Boltzmann transport t
 heory and its application to the classic high-performing thermoelectric 
 material PbTe [1\,2]. Unlike nowadays standard methods which calculate e
 lectron-phonon matrix elements in the entire Brillouin zone using densit
 y functional perturbation theory and Wannier/Fourier interpolation [3]\,
  our model makes use of deformation potential theory\, which dramaticall
 y reduces the number of electron-phonon matrix elements that need to be 
 computed. This development is important for narrow-gap semiconductors su
 ch as PbTe\, where the band structures are often inaccurately captured b
 y density functional theory\, and the effects of electron correlations o
 n electron-phonon matrix elements might be necessary to include [4]. Reg
 arding the physical effects\, I will show that soft transverse optical m
 odes are the key to the high thermoelectric figure of merit of PbTe: the
 y preserve its high electronic conductivity while suppressing the lattic
 e thermal conductivity [1]. I will also present our recently developed u
 nderstanding of the role of intervalley scattering in establishing the h
 igh thermoelectric figure of merit of p-type PbTe [2\,5]. [1] J. Cao\, J
 . D. Querales-Flores\, A. R. Murphy\, S. Fahy\, and I. Savic\, Phys. Rev
 . B\, 98\, 205202 (2018) [2] R. D'Souza\, J. Cao\, J. D. Querales-Flores
 \, S. Fahy\, and I. Savic\, Phys. Rev. B 102\, 115204 (2020) [3] S. Ponc
 e\, E. R. Margine\, C. Verdi\, and F. Giustino\, Comput. Phys. Commun. 2
 09\, 116 (2016) [4] A. R. Murphy\, F. Murphy-Armando\, S. Fahy\, and I. 
 Savic\, Phys. Rev. B 98\, 085201 (2018) [5] R. D'Souza\, J. D. Querales-
 Flores\, J. Cao\, S. Fahy\, and I. Savic\, ACS Appl. Energy Mater. 5\, 7
 260 (2022) Biography: Dr Ivana Savic joined King's College London in 202
 2 as a Senior Lecturer in Physics. She obtained her undergraduate degree
  in Electrical Engineering from the University of Belgrade\, Serbia in 2
 003\, and PhD from the University of Leeds\, UK in 2006. Her postdoctora
 l research positions were at the Commission of Atomic Energy\, Grenoble\
 , France and the University of California\, Davis\, USA. Prior to joinin
 g King's College London\, she led a research team at the Tyndall Nationa
 l Institute\, University College Cork\, Ireland. Dr Savic’s research foc
 us is the development of theoretical and computational approaches to cha
 racterise and predict the transport and ultrafast processes in bulk and 
 nanostructured materials.
LOCATION:A2.05B
CATEGORIES:WCPM,Women in Science
LAST-MODIFIED:20250217T093145Z
ORGANIZER;CN=Sarah Jarratt:
END:VEVENT
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