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

Journal Article · 19 February 2019 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.99.054418 · OSTI ID:1495407

Ke, Liqin ^[1]

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1. Ames Lab., Ames, IA (United States)

Using a realistic tight-binding Hamiltonian based on maximally localized Wannier functions, we investigate the two-ion magnetocrystalline anisotropy energy (MAE) in L1₀ 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 both methods agree with each other, and both reflect features of the Fermi surface. The intrasublattice and intersublattice contributions to MAE are evaluated using a Green's function method. We find that the sign of the intersublattice 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. Altogether, this realistic tight-binding method provides an effective approach to evaluate and analyze MAE while retaining the accuracy of corresponding first-principles methods.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC02-07CH11358
• OSTI ID: 1495407
• Alternate ID(s): OSTI ID: 1498680; OSTI ID: 1546150
• Report Number(s): IS-J-9886; IS-J-9901; PRBMDO
• Journal Information: Physical Review B, Vol. 99, Issue 5; ISSN 2469-9950
• Publisher: American Physical Society (APS)Copyright Statement
• Country of Publication: United States
• Language: English