Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions

Abstract

Using a realistic tight-binding Hamiltonian based on maximally localized Wannier functions, we investigate the two-ion magnetocrystalline anisotropy energy (MAE) in $L{1}_0$ transition metal compounds. MAE contributions from throughout the Brillouin zone are obtained using magnetic force theorem calculations with and without perturbation theory. The results from either method agree with one another, and both reflect features of the Fermi surface. The intra-sublattice and inter-sublattice contributions to MAE are evaluated using a Green's function method. We find that the sign of the inter-sublattice contribution varies among compounds, and that its amplitude may be significant, suggesting MAE can not be resolved accurately in a single-ion manner. The results are further validated by scaling spin-orbit-coupling strength in density functional theory. Overall, this realistic tight-binding method provide an effective approach to evaluate and analyze MAE while retaining the accuracy of corresponding first-principles methods.

arXiv comment11 pages, 7 figures

References in corpus (15)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally localized Wannier functions: Theory and applications
• Maximally-localized Wannier functions for entangled energy bands
• Quasiparticle Self-Consistent GW Theory
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Temperature dependent magnetic properties of FePt: effective spin Hamiltonian model
• Constituents of magnetic anisotropy and a screening of spin-orbit coupling in solids
• Mechanism of uniaxial magnetocrystalline anisotropy in transition metal alloys
• Magnetocrystalline anisotropy of FePt: a detailed view
• Band-filling effect on magnetic anisotropy using a Green's function method
• Alternating magnetic anisotropy of Li${}_2$(Li${}_{1-x}{T}_x$)N with $T$ = Mn, Fe, Co, and Ni
• Origin of magnetic anisotropy in doped Ce${}_2$Co${}_{17}$ alloys
• Magnetocrystalline Anisotropy Energy of a Transition Metal Monolayer: A Non-perturbative Theory
• Magnetocrystalline anisotropy energy for adatoms and monolayers on non-magnetic substrates: where does it comes from?
• Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

Cited by in corpus (17)

• Uniaxial ferromagnetism in the kagome metal TbV${}_6$Sn${}_6$
• Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials
• Interplay between magnetism and band topology in Kagome magnets $R$Mn${}_6$Sn${}_6$
• Magnetocrystalline Anisotropy of Fe-based $L{1}_0$ Alloys: Validity of Approximate Methods to Treat the Spin-Orbit Interaction
• Electron irradiation effects on superconductivity in PdTe${}_2$: an application of a generalized Anderson theorem
• Toward a first-principles theory of rare-earth ions in crystals
• Finite-temperature second-order perturbation analysis of magnetocrystalline anisotropy energy of L10-type ordered alloys
• Magnetic-field-induced ab-plane rotation of the Eu magnetic moments in trigonal EuMg2Bi2 and EuMg2Sb2 single crystals below their Neel temperatures
• Magnetic interactions and spin excitations in van der Waals ferromagnet VI${}_3$
• L1${}_0$ FePt thin films with tilted and in-plane magnetic anisotropy: first-principles study
• Magnetic anisotropy of L1${}_0$ FeNi (001), (010), and (111) ultrathin films: A first-principles study
• Spin Dynamics in the Antiferromagnetic Oxypnictides and Fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF
• Giant coercivity and enhanced intrinsic anomalous Hall effect at vanishing magnetization in a compensated kagome ferrimagnet
• Non-linear extension of the dynamical linear response of spins; extended Heisenberg model
• Magnetic interactions and excitations in SrMnSb${}_2$
• Spin dynamics in itinerant antiferromagnet SrCr${}_2$As${}_2$
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions