Electronic structure and magnetic properties of L1_0 binary alloys

Abstract

We present a systematic study of the magnetic properties of L1${}_0$ binary alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order $1{\text{MJ/m}}^3$ or higher for CoNi, MnAl and MnGa while FeNi shows a somewhat lower value in the range $0.48-0.77{\text{MJ/m}}^3$. Saturation magnetization values of $1.3\text{MA/m}$, $1.0\text{MA/m}$, $0.8\text{MA/m}$ and $0.9\text{MA/m}$ are obtained for FeNi, CoNi, MnAl and MnGa respectively. Curie temperatures are evaluated via Monte Carlo simulations and show $T_{\text{C}}=916\text{K}$ and $T_{\text{C}}=1130\text{K}$ for FeNi and CoNi respectively. For Mn-based compounds Mn-rich off-stoichiometric compositions are found to be important for the stability of a ferro or ferrimagnetic ground state with $T_{\text{C}}$ greater than $600\text{K}$. The effect of substitutional disorder is studied and found to decrease both magnetocrystalline anisotropies and Curie temperatures in FeNi and CoNi.

References in corpus (2)

• A method for atomistic spin dynamics simulations: implementation and examples
• Origin of perpendicular magneto-crystalline anisotropy in L10-FeNi under tetragonal distortion

Cited by in corpus (20)

• Micromagnetics of rare-earth efficient permanent magnets
• Magnetic properties of (Fe${}_{1-x}$Co${}_x$)${}_2$B alloys and the effect of doping by 5$d$ elements
• Ab initio study of magnetocrystalline anisotropy, magnetostriction, and Fermi surface of L10 FeNi (tetrataenite)
• Magnetic properties of Fe${}_5$SiB${}_2$ and its alloys with P, S, and Co
• Revisiting Néel 60 years on: the magnetic anisotropy of $\mathrm{L}{1}_0$ FeNi (tetrataenite)
• Quantum vibronic effects on the electronic properties of solid and molecular carbon
• Micromagnetic Simulations for Coercivity Improvement through Nano-Structuring of Rare-Earth Free L1${}_0$-FeNi Magnets
• Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy
• Interplay between chemical order and magnetic properties in L1${}_0$ FeNi (tetrataenite): A First-Principles Study
• Magnetocrystalline anisotropy of Laves phase Fe${}_2$Ta${}_{1-x}$W${}_x$ from first principles - the effect of 3d-5d hybridisation
• Effect of N, C and B interstitials on the structural and magnetic properties of alloys with Cu${}_3$Au-structure
• Observation of orbital two-channel Kondo effect in a ferromagnetic L10-MnGa film
• Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in $\mathrm{L}{1}_0$ FeNi
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• Magnetic anisotropy of L1${}_0$ FeNi (001), (010), and (111) ultrathin films: A first-principles study
• Impact of chemical disorder on magnetic exchange interactions in L1${}_0$-FeNi (tetrataenite)
• Electrical Transport of perpendicularly magnetized L10-MnGa and MnAl films
• Pressure effect on the order-disorder transformation in L1${}_0$ FeNi
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
• Lattice vacancy migration barriers in Fe-Ni alloys, and why Ni atoms diffuse slowly: An ab initio study