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.

arXiv comment7 pages + 5 figures; Supporting Information (16 pages + 3 figures)

References in corpus (25)

• Atomically thin MoS2: A new direct-gap semiconductor
• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Signatures of moiré-trapped valley excitons in MoSe${}_2$/WSe${}_2$ heterobilayers
• 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
• Screening and Many-Body Effects in Two-Dimensional Crystals: Monolayer MoS${}_2$
• Deep moiré potentials in twisted transition metal dichalcogenide bilayers
• Quasiparticle GW calculations for solids, molecules and 2D materials
• The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
• Cubic scaling $GW$: towards fast quasiparticle calculations
• Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach
• Towards GW Calculations on Thousands of Atoms
• Strain-tunable orbital, spin-orbit, and optical properties of monolayer transition-metal dichalcogenides
• Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach
• Low-order Scaling $G_0{W}_0$ by Pair Atomic Density Fitting
• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• 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
• Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
• Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
• 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

Cited by in corpus (4)

• Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter Equation
• Parquet theory for molecular systems: Formalism and static kernel parquet approximation
• Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework
• Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides