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)
