Higher-dimensional Wannier interpolation for the modern theory of the Dzyaloshinskii-Moriya interaction: Application to Co-based trilayers

Abstract

We present an advanced first-principles formalism to evaluate the Dzyaloshinskii-Moriya interaction (DMI) in its modern theory as well as Berry curvatures in complex spaces based on a higher-dimensional Wannier interpolation. Our method is applied to the Co-based trilayer systems Ir${}_{\delta }$Pt${}_{1-\delta }$/Co/Pt and Au${}_{\gamma }$Pt${}_{1-\gamma }$/Co/Pt, where we gain insights into the correlations between the electronic structure and the DMI, and we uncover prominent sign changes of the chiral interaction with the overlayer composition. Beyond the discussed phenomena, the scope of applications of our Wannier-based scheme is particularly broad as it is ideally suited to study efficiently the Hamiltonian evolution under the slow variation of very general parameters.

arXiv comment8 pages, 3 figures, contribution to Special Topics "New ab initio approaches to explore emergent phenomena in quantum matters" in J. Phys. Soc. Jpn

References in corpus (24)

• Berry Phase Effects on Electronic Properties
• Maximally-localized generalized Wannier functions for composite energy bands
• Current-driven dynamics of chiral ferromagnetic domain walls
• Topological Hall effect in the A-phase of MnSi
• Additive interfacial chiral interaction in multilayers for stabilization of small individual skyrmion at room temperature
• Skyrmions at room temperature : From magnetic thin films to magnetic multilayers
• Dynamics of Dzyaloshinskii domain walls in ultrathin magnetic films
• The virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
• Anatomy of Dzyaloshinskii-Moriya Interaction at Co/Pt Interfaces
• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Domain wall motion governed by the spin Hall effect
• Berry phase theory of Dzyaloshinskii-Moriya interaction and spin-orbit torques
• Theory of Orbital Magnetization in Solids
• Doppler shift picture of the Dzyaloshinskii--Moriya interaction
• Role of Berry phase theory for describing orbital magnetism: From magnetic heterostructures to topological orbital ferromagnets
• Wannier-based calculation of the orbital magnetization in crystals
• Current driven magnetization dynamics in ferromagnetic nanowires with Dzyaloshinskii-Moriya interaction
• Phase-Space Berry Phases in Chiral Magnets: Dzyaloshinskii-Moriya Interaction and the Charge of Skyrmions
• Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions
• Role of Dzyaloshinskii-Moriya interaction for magnetism in transition-metal chains at Pt step-edges
• First-principles analysis of a homo-chiral cycloidal magnetic structure in a monolayer Cr on W(110)
• Mixed Weyl semimetals and dissipationless magnetization control in insulators by spin-orbit torques
• An accurate scheme to calculate the interatomic Dzyaloshinskii-Moriya interaction parameters
• Higher dimensional Wannier functions of multi-parameter Hamiltonians

Cited by in corpus (9)

• Electric-field control of spin-orbit torques in perpendicularly magnetized W/CoFeB/MgO films
• Comparison of first-principles methods to extract magnetic parameters in ultra-thin films: Co/Pt(111)
• The microscopic origin of DMI in magnetic bilayers and prediction of giant DMI in new bilayers
• Ab initio analysis of magnetic properties of prototype B20 chiral magnet FeGe
• Magnetism of a Co monolayer on Pt(111) capped by overlayers of $5d$ elements: a spin-model study
• Disentangling factors governing Dzyaloshinskii domain wall creep in Co/Ni thin films using Pt${}_x$Ir${}_{1-x}$ seedlayers
• Engineering the dynamics of topological spin textures by anisotropic spin-orbit torques
• Chirality-inverted Dzyaloshinskii-Moriya interaction
• Stability and magnetic properties of Fe double-layers on Ir (111)