Magnetism of iron: from the bulk to the monoatomic wire

Abstract

The magnetic properties of iron (spin and orbital magnetic moments, magnetocrystalline anisotropy energy) in various geometries and dimensionalities are investigated by using a parametrized tight-binding model in an $s$, $p$ and $d$ atomic orbital basis set including spin polarization and the effect of spin-orbit coupling. The validity of this model is well established by comparing the results with those obtained by using an ab-initio code. This model is applied to the study of iron in bulk bcc and fcc phases, $(110)$ and $(001)$ surfaces and to the monatomic wire, at several interatomic distances. New results are derived. The variation of the component of the orbital magnetic moment on the spin quantization axis has been studied as a function of depth, revealing a significant enhancement in the first two layers, especially for the $(001)$ surface. It is found that the magnetic anisotropy energy is drastically increased in the wire and can reach several meV. This is also true for the orbital moment, which in addition is highly anisotropic. Furthermore it is shown that when the spin quantization axis is neither parallel nor perpendicular to the wire the average orbital moment is not aligned with the spin quantization axis. At equilibrium distance the easy magnetization axis is along the wire but switches to the perpendicular direction under compression. The success of this model opens up the possibility of obtaining accurate results on other elements and systems with much more complex geometries.

References in corpus (1)

• Giant Anisotropic Magneto-Resistance in ferromagnetic atomic contacts

Cited by in corpus (21)

• Two dimensional magnets: Forgotten history and recent progress towards spintronic applications
• Topological Superconductivity induced by Ferromagnetic Metal Chains
• Systematic {\it ab initio} study of the magnetic and electronic properties of all 3d transition metal linear and zigzag nanowires
• Dzyaloshinskii-Moriya interaction and chiral magnetism in 3$d$-5$d$ zig-zag chains: Tight-binding model and ab initio calculations
• Out- versus in-plane magnetic anisotropy of free Fe and Co nanocrystals: tight-binding and first-principles studies
• Dynamic Simulation of Structural Phase Transitions in Magnetic Iron
• Theoretical study of the conductance of ferromagnetic atomic-sized contacts
• Electronic transport in iron atomic contacts: from the infinite wire to realistic geometries
• Understanding magnetocrystalline anisotropy based on orbital and quadrupole moments
• Connection Between Magnetism and Structure in Fe Double Chains on the Ir(100) Surface
• Orbital contribution to the magnetic properties of iron as a function of dimensionality
• Perpendicular magnetic anisotropy at Fe/Au(111) interface studied by Mössbauer, x-ray absorption, and photoemission spectroscopies
• Equation of motion and the constraining field in ab initio spin dynamics
• Giant orbital moments are responsible for the anisotropic magnetoresistance of atomic contacts
• Exchange constants for local spin Hamiltonians from tight-binding models
• Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix
• Lattice dynamics and its effects on magnetocrystalline anisotropy energy of pristine and hole-doped YCo${}_5$ from first principles
• Spin dynamics from a constrained magnetic Tight-Binding model
• Adiabatic spin dynamics and effective exchange interactions from constrained tight-binding electronic structure theory: Beyond the Heisenberg regime
• Sub-10 nm Quantification of Spin and Orbital Magnetic Moment Across the Metamagnetic Phase Transition in FeRh Using EMCD
• Démixtion et ségrégation superficielle dans les alliages fer-chrome