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Iowa State University

Density functional theory

Ames Laboratory Accepted Manuscripts

2019

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Intersublattice Magnetocrystalline Anisotropy Using A Realistic Tight-Binding Method Based On Maximally Localized Wannier Functions, Liqin Ke Feb 2019

Intersublattice Magnetocrystalline Anisotropy Using A Realistic Tight-Binding Method Based On Maximally Localized Wannier Functions, Liqin Ke

Ames Laboratory Accepted Manuscripts

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 ...