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

Ke, Liqin

doi:10.1103/PhysRevB.99.054418

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

Journal Article · Tue Feb 19 00:00:00 EST 2019 · Physical Review B

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

Ke, Liqin ^[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.

View Accepted Manuscript (DOE)

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: 1546150
OSTI ID: 1498680

Report Number(s):: IS-J--9886; IS-J--9901

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 5 Vol. 99; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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