Spin-orbit torque in single-molecule junctions from ab initio
| Autor: | Camarasa-Gómez, María, Hernangómez-Pérez, Daniel, Evers, Ferdinand |
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| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | J. Phys. Chem. Lett. 15, 5747 (2024) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1021/acs.jctc.3c01230 |
| Popis: | The use of electric fields applied across magnetic heterojunctions that lack spatial inversion symmetry has been previously proposed as a non-magnetic mean of controlling localized magnetic moments through spin-orbit torques (SOT). The implementation of this concept at the single-molecule level has remained a challenge, however. Here, we present first-principle calculations of SOT in a single-molecule junction under bias and beyond linear response. Employing a self-consistency scheme invoking density functional theory and non-equilibrium Green's function theory, we compute the current-induced SOT. Responding to this torque, a localized magnetic moment can tilt. Within the linear regime our quantitative estimates for the SOT in single-molecule junctions yield values similar to those known for magnetic interfaces. Our findings contribute to an improved microscopic understanding of SOT in single molecules. Comment: 7 pages + 5 figures; Supporting Information (16 pages + 3 figures) |
| Databáze: | arXiv |
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