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.
@article{arxiv.2402.09610,
title = {Spin-orbit torque in single-molecule junctions from ab initio},
author = {María Camarasa-Gómez and Daniel Hernangómez-Pérez and Ferdinand Evers},
journal= {arXiv preprint arXiv:2402.09610},
year = {2024}
}