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DTSTAMP:20230831T095745Z
LOCATION:Schwarzhorn
DTSTART;TZID=Europe/Stockholm:20230626T163000
DTEND;TZID=Europe/Stockholm:20230626T170000
UID:submissions.pasc-conference.org_PASC23_sess117_msa280@linklings.com
SUMMARY:High-Throughput Search for Optimal Thermoelectric Performance acro
 ss the Materials Cloud Wannier Database
DESCRIPTION:Minisymposium\n\nNicola Marzari (EPFL, Paul Scherrer Institute
 ); Giovanni Pizzi (Paul Scherrer Institute); and Junfeng Qiao (EPFL)\n\nWe
  perform a first-principles, high-throughput search for bulk materials dis
 playing optimal thermoelectric performance. For this, we screen the Materi
 als Cloud database of experimentally known 3D crystals (MC3D, https://www.
 materialscloud.org/discover/mc3d), and capture their electronic structure 
 using automated and robust techniques (projectability disentanglement - ht
 tps://arxiv.org/abs/2303.07877) to build Hamiltonians in a basis of maxima
 lly localized Wannier functions. The latter have been constructed for more
  than 22,000 stoichiometric inorganic materials, leading to the determinat
 ion of 1,300,000 Wannier functions and their matrix elements. The conducti
 vites, Seebeck coefficients, and figures of merit are then calculated base
 d on the relaxation-time approximation and very accurate, adpative k-point
  sampling. Results across materials classes are discussed.\n\nDomain: Chem
 istry and Materials\n\nSession Chair: Pascal Boulet (Aix-Marseille Univers
 ity)
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