Spin-orbit torque in single-molecule junctions from ab initio

Abstract

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.

7 pages + 5 figures; Supporting Information (16 pages + 3 figures)

References in corpus (12)

• Resonantly hybridised excitons in moiré superlattices in van der Waals heterostructures
• Recent Progress of the Computational 2D Materials Database (C2DB)
• Many-body perturbation theory calculations using the yambo code
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
• Cubic scaling $GW$: towards fast quasiparticle calculations
• Towards GW Calculations on Thousands of Atoms
• Low-scaling $GW$ with benchmark accuracy and application to phosphorene nanosheets
• All-electron periodic $G_0{W}_0$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks
• Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials
• Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals
• Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids

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