Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

Abstract

An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1_0 structure. A realistic Slater-Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearized augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with ab initio data for all valence states and in quantitative agreement with ab initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach.

10 pages, 4 figures

References in corpus (7)

• Spin Torques in Ferromagnetic/Normal Metal Structures
• Coulomb Correlations and Magnetic Anisotropy in ordered $L{1}_0$ CoPt and FePt alloys
• Tunneling anisotropic magnetoresistance in multilayer-(Co/Pt)/AlOx/Pt structures
• Modifications and Extensions to Harrison's Tight-Binding Theory
• Prospect for room temperature tunneling anisotropic magnetoresistance effect: density of states anisotropies in CoPt systems
• Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models
• Electronic transport in iron atomic contacts: from the infinite wire to realistic geometries

Cited by in corpus (6)

• Relativistic Neel-order fields induced by electrical current in antiferromagnets
• Interface-generated spin currents
• Spin-orbit torques in locally and globally non-centrosymmetric crystals: Antiferromagnets and ferromagnets
• Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions
• Large Tunneling Anisotropic Magneto-Seebeck Effect in a CoPt|MgO|Pt Tunnel Junction
• Giant perpendicular magnetic anisotropy energies in CoPt thin films: Impact of reduced dimensionality and imperfections