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First Principles Excitons in Periodic Systems with Gaussian Density Fitting and Ewald Potential Functions

Autor: García-Blázquez, M. A., Palacios, J. J.

Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast into a mat

Externí odkaz: http://arxiv.org/abs/2410.19945

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Excitons in nonlinear optical responses: shift current in MoS$_2$ and GeS monolayers

Autor: Esteve-Paredes, J. J., García-Blázquez, M. A., Uría-Álvarez, A. J., Camarasa-Gómez, M., Palacios, J. J.

It is well-known that exciton effects are determinant to understand the optical absorption spectrum of low-dimensional materials. However, the role of excitons in nonlinear optical responses has been much less investigated at an experimental level. A

Externí odkaz: http://arxiv.org/abs/2406.14215

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Shift current with Gaussian basis sets $\&$ general prescription for maximally-symmetric summations in the irreducible Brillouin zone

Autor: García-Blázquez, M. A., Esteve-Paredes, J. J., Uría, A. J., Palacios, J. J.

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

Externí odkaz: http://arxiv.org/abs/2308.09641

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Non-equilibrium spin accumulation and magneto-conductance in chiral nanojunctions from density-functional $\&$ group theory

Autor: García-Blázquez, M. A., Dednam, W., Palacios, J. J.

It is theoretically well established that a spin-dependent electron transmission generally appears in chiral systems, even without magnetic components, as long as a strong spin-orbit coupling is present in some of its elements. However, how this tran

Externí odkaz: http://arxiv.org/abs/2306.17312

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A group-theoretic approach to the origin of chirality-induced spin selectivity in non-magnetic molecular junctions

Autor: Dednam, W., García-Blázquez, M. A., Zotti, Linda A., Lombardi, E. B., Sabater, C., Pakdel, S., Palacios, J. J.

Publikováno v: ACS Nano 17 (7), 6452-6465 (2023)

Spin-orbit coupling gives rise to a range of spin-charge interconversion phenomena in non-magnetic systems where certain spatial symmetries are reduced or absent. Chirality-induced spin selectivity (CISS), a term that generically refers to a spin-dep

Externí odkaz: http://arxiv.org/abs/2211.04830

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