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CATEGORIES:Electronic Structure Discussion Group
SUMMARY:Fröhlich electron-phonon coupling from first prin
ciples: theory and applications - Carla Verdi (Uni
versity of Oxford)
DTSTART;TZID=Europe/London:20161005T110000
DTEND;TZID=Europe/London:20161005T114000
UID:TALK68046AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/68046
DESCRIPTION:Accurate ab-initio calculations of electron-phonon
properties in crystalline solids are still a chal
lenging topic due to the considerable computationa
l effort of such calculations. Additional difficul
ties arise in the case of polar materials\, where
the electrons can be strongly coupled to the macro
scopic electric field induced by optical phonons a
t long wavelength (Fröhlich coupling). In this tal
k I will present a method for calculating the elec
tron-phonon vertex in polar semiconductors and ins
ulators from first principles. The formalism is a
generalization of the Fröhlich vertex to the case
of anisotropic materials and multiple phonon branc
hes\, and can be used either as a postprocessing c
orrection to standard electron-phonon calculations
\, or in conjunction with ab initio interpolation
based on maximally localized Wannier functions as
implemented in the EPW code. I will demonstrate th
is formalism by investigating the electron-phonon
interactions in two technologically relevant mater
ials\, anatase TiO2 and the methylammonium lead ha
lide perovskite MAPbI3.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
CONTACT:Joseph Nelson
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