Relativistic magnetic interactions from non-orthogonal basis sets

Abstract

We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the Liechtenstein-Katsnelson-Antropov-Gubanov torque formalism, whereby energy variations upon infinitesimal rotations are performed. We assume that the Kohn-Sham Hamiltonian is expanded in a non-orthogonal basis set of pseudo-atomic orbitals. We define local operators that are both hermitian and satisfy relevant sum rules. We demonstrate that in the presence of spin-orbit coupling a correct mapping from the density functional total energy to a spin model that relies on the rotation of the exchange field part of the Hamiltonian can not be accounted for by transforming the full Hamiltonian. We derive a set of sum rules that pose stringent validity tests on any specific calculation. We showcase the flexibility and accuracy of the method by computing the exchange and anisotropy tensors of both well-studied magnetic nanostructures and of recently synthesized two-dimensional magnets. Specifically, we benchmark our approach against the established Korringa-Kohn-Rostoker Green's function method and show that they agree well. Finally, we demonstrate how the application of biaxial strain on the two-dimensional magnet T-CrTe2 can trigger a magnetic phase transition.

arXiv comment20 pages, 6 figures

References in corpus (32)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Maximally localized Wannier functions: Theory and applications
• Wannier90 as a community code: new features and applications
• Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
• SIESTA: recent developments and applications
• TB2J: a python package for computing magnetic interaction parameters
• First- principle calculations of magnetic interactions in correlated systems
• Strain-controlled switch between ferromagnetism and antiferromagnetism in 1T-CrX2 (X = Se, Te) monolayers
• Fully relativistic calculation of magnetic properties of Fe, Co and Ni adclusters on Ag(100)
• Oscillatory Curie temperature of two-dimensional ferromagnets
• The Hubbard Dimer: A density functional case study of a many-body problem
• Skyrmions with attractive interactions in an ultrathin magnetic film
• Exchange interactions and frustrated magnetism in single-side hydrogenated and fluorinated graphene
• Formation and stability of metastable skyrmionic spin structures with various topologies in an ultrathin film
• Magnetic anisotropies of late transition metal atomic clusters
• In-plane epitaxy strain tuning intralayer and interlayer magnetic couplings in CrSe2 and CrTe2 mono- and bi-layers
• Curved Magnetism in CrI${}_3$
• Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions
• Inducing skyrmions in ultrathin Fe films by hydrogen exposure
• Controlled Two-Dimensional Ferromagnetism in 1T-CrTe${}_2$. The role of charge density wave and strain
• Theory of projections with non-orthogonal basis sets: Partitioning techniques and effective Hamiltonians
• Magnetism of a Co monolayer on Pt(111) capped by overlayers of $5d$ elements: a spin-model study
• The Enhanced Ferromagnetism of Single-Layer CrX3 (X=Br and I) by Van der Waals Engineering
• Domain wall profiles in Co/Ir${}_n$/Pt(111) ultrathin films: influence of the Dzyaloshinskii-Moriya interaction
• Magnetic phase diagram of an Fe monolayer on W(110) and Ta(110) surfaces based on ab initio calculations
• Exchange interactions from a nonorthogonal basis set: from bulk ferromagnets to the magnetism in low-dimensional graphene systems
• Electrically driven singlet-triplet transition in triangulene spin-1 chains
• Dzyaloshinskii-Moriya interactions and magnetic texture in the Fe films deposited on transition-metal dichalcogenides
• Crossover from Spin-Density-Wave to Neel-like Ground state

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