Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.230
Publication date: 16th December 2024
It is generally accepted that spin-dependent electron transmission may appear in chiral systems, even without magnetic components, as long as significant spin–orbit coupling (SOC) is present in some of its elements [1]. However, this chirality-induced spin selectivity (CISS) can only manifest in experiments when system is taken out of equilibrium. Aided by group theoretical considerations and nonequilibrium DFT-based quantum transport calculations, here we show that, when spatial symmetries that forbid a finite spin polarization in equilibrium are broken, a net spin accumulation appears at finite bias in an arbitrary chiral two-terminal nanojunction. Furthermore, when a suitably magnetized detector is introduced into the system, the net spin accumulation, in turn, translates into a finite magneto-conductance [2]. These calculations have been possible thanks to new SOC implementation in our code ANT.Gaussian (https://github.com/juanjosepalacios/ANT.Gaussian). We also extend this analysis to chiral crystals where a similar phenomenology should be present in bulk. We do so thanks to a new code based on the computation of k-dependent transmission and polarization on top of a Hamiltonian obtained with CRYSTAL23.
The author acknowledges financial support from the Spanish MICINN (grants nos. PID2019-109539GB-C43, TED2021-131323B-I00, and PID2022-141712NB-C21), the María de Maeztu Program for Units of Excellence in R&D (grant no. CEX2018-000805-M), Comunidad Autónoma de Madrid through the Recovery, Transformation and Resilience Plan from Spain, by the NextGeneration EU from the European Union (MAD2D-CM-UAM7), the Generalitat Valenciana through the Program Prometeo (2021/017).
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