Ab initio study of magnetocrystalline anisotropy, magnetostriction, and Fermi surface of L10 FeNi (tetrataenite)

Abstract

The ordered L1${}_0$ FeNi phase (tetrataenite) is recently considered as a promising candidate for the rare-earth free permanent magnets applications. In this work we calculate several characteristics of the L1${}_0$ FeNi, where most of the results come form the fully relativistic full potential FPLO method with the generalized gradient approximation (GGA). A special attention deserves the summary of the magnetocrystalline anisotropy energies (MAE's), the full potential calculations of the anisotropy constant $K_3$, and the combined analysis of the Fermi surface and three-dimensional $\mathbf{k}$-resolved MAE. Other calculated parameters presented in this article are the magnetic moments $m_s$ and $m_l$, magnetostrictive coefficient ${\lambda }_{001}$, bulk modulus B${}_0$, and lattice parameters. The MAE's summary shows rather big discrepancies between the experimental MAE's from literature and also between the calculated MAE's.

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Cited by in corpus (12)

• Revisiting Néel 60 years on: the magnetic anisotropy of $\mathrm{L}{1}_0$ FeNi (tetrataenite)
• Magnetocrystalline anisotropy of Fe5PB2 and its alloys with Co and 5d elements: a combined first-principles and experimental study
• MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach
• Interplay between chemical order and magnetic properties in L1${}_0$ FeNi (tetrataenite): A First-Principles Study
• Structural and magnetic properties of Fe-Co-C alloys with tetragonal deformation: a first-principle study
• DFT calculation of intrinsic properties of magnetically hard phase L1${}_0$ FePt
• Effect of transition metal doping on magnetic hardness of CeFe${}_{12}$-based compounds
• 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)
• Lattice vacancy migration barriers in Fe-Ni alloys, and why Ni atoms diffuse slowly: An ab initio study