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

ABSTRACT: 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.

SUBMITTER: Garcia-Blazquez MA

PROVIDER: S-EPMC10753807 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature

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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 MA Esteve-Paredes J J JJ Uría-Álvarez A J AJ Palacios J J JJ

Journal of chemical theory and computation 20231214 24

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, ...[more]

PMID: 38096495

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