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SUMMARY:Chirality in the Magnetotransport Properties of Tellurium\, and Ho
 w to Obtain High-Quality Wannier Functions Using Topological Quantum Chemi
 stry
DTSTART:20241011T151500
DTSTAMP:20260928T194307Z
UID:8c2cb56e542d6032d780956e321b01e10e81da5a4e1745edff92d5b3
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr. Stepan Tsirkin Centro de Física de Materiales\, Universit
 y of the Basque Country\, San Sebastían\, Spain\nElemental tellurium is a
  prototypical material for studying chiral properties\, owing to its simpl
 e structure of atomic spirals along the c-axis. However\, there remain unr
 esolved questions about its behavior. In the first part of my talk\, I wil
 l discuss our recent results [1] on the evaluation of electrical magnetoch
 iral anisotropy (EMChA) in trigonal tellurium\, based on Berry-Boltzmann e
 quations and Wannier interpolation\, and how they compare with experimenta
 l data. We find that different experimental techniques yield opposite sign
 s for the effect (our theory agrees with some of them)\, and a possible re
 ason for this discrepancy is the lack of consensus on how to experimentall
 y distinguish between the left- and right-handed enantiomers.\n\nIn the se
 cond part of my talk\, I will present my recent developments in constructi
 ng Wannier functions using the WannierBeri code\, as part of my efforts to
  challenge the dominance of Wannier90. Specifically\, I have implemented t
 he construction of symmetry-adapted Wannier functions with spin-orbit coup
 ling\, a frozen window\, and compatibility with multiple DFT codes (VASP\,
  Quantum Espresso\, Abinit\, etc.)\, thereby addressing limitations of the
  Wannier90 implementation. Additionally\, I propose a method for selecting
  initial projections based on the symmetry indicators of DFT Bloch bands. 
 This method allows the identification of initial projections that are comp
 atible with all irreducible representations of the bands within the frozen
  window\, requiring minimal manual inspection. As a result\, this approach
  has the potential to be automated for high-throughput calculations. \nRe
 ferences:  \n[1] Electrical magnetochiral anisotropy in trigonal telluri
 um from first principles. Xiaoxiong Liu\, Ivo Souza\, Stepan S. Tsirkin\,
  https://arxiv.org/abs/2303.10164\n[2] Current-induced magnetization caus
 ed by crystal chirality in nonmagnetic elemental tellurium. Tetsuya Furuka
 wa\, Yuta Watanabe\, Naoki Ogasawara\, Kaya Kobayashi\, and Tetsuaki Itou\
 , Phys. Rev. Research 3\, 023111 (2021)\n[3] Symmetry-adapted Wannier func
 tions in the maximal localization procedure. R. Sakuma\, Phys. Rev. B 87\,
  235109 (2013)
LOCATION:PH L1 503 https://plan.epfl.ch/?room=%3DPH%20L1%20503&lang=fr&dim
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STATUS:CONFIRMED
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