Publication Date

2-19-2019

Department

Ames Laboratory

Campus Units

Ames Laboratory

OSTI ID+

1498680

Report Number

IS-J 9901; IS-J 9886

DOI

10.1103/PhysRevB.99.054418

Journal Title

Physical Review B

Volume Number

99

Issue Number

5

First Page

054418

Abstract

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. Overall, this realistic tight-binding method provides an effective approach to evaluate and analyze MAE while retaining the accuracy of corresponding first-principles methods.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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