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Shift Current with Gaussian Basis Sets and General Prescription for Maximally Symmetric Summations in the Irreducible Brillouin Zone

García-Blázquez, M. A. ; Esteve-Paredes, J. J. ; Uría-Álvarez, A. J. ; Palacios, J. J.

Journal of chemical theory and computation, 2023-12, Vol.19 (24), p.9416-9434 [Periódico revisado por pares]

United States: American Chemical Society

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  • Título:
    Shift Current with Gaussian Basis Sets and General Prescription for Maximally Symmetric Summations in the Irreducible Brillouin Zone
  • Autor: García-Blázquez, M. A. ; Esteve-Paredes, J. J. ; Uría-Álvarez, A. J. ; Palacios, J. J.
  • Assuntos: Brillouin zones ; Condensed Matter, Interfaces, and Materials ; First principles ; Light ; Photovoltaic effect ; Plane waves ; Quantum chemistry ; Symmetry ; Tensors
  • É parte de: Journal of chemical theory and computation, 2023-12, Vol.19 (24), p.9416-9434
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: The bulk photovoltaic effect is an experimentally verified phenomenon by which a direct charge current is induced within a non-centrosymmetric material by light illumination. Calculations of its intrinsic contribution, the shift current, are nowadays amenable from first-principles employing plane-wave bases. In this work, we present a general method for evaluating the shift conductivity in the framework of localized Gaussian basis sets that can be employed in both the length and velocity gauges, carrying the idiosyncrasies of the quantum-chemistry approach. The (possibly magnetic) symmetry of the system is exploited in order to fold the reciprocal space summations to the representation domain, allowing us to reduce computation time and unveiling the complete symmetry properties of the conductivity tensor under general light polarization.
  • Editor: United States: American Chemical Society
  • Idioma: Inglês
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