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

Abstract

Using a realistic tight-binding Hamiltonian based on maximally localized Wannier functions, we investigate the two-ion magnetocrystalline anisotropy energy (MAE) in L1 0 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.

Authors:
 [1]
  1. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1495407
Alternate Identifier(s):
OSTI ID: 1498680; OSTI ID: 1546150
Report Number(s):
IS-J-9886; IS-J-9901
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 5; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Ke, Liqin. Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.054418.
Ke, Liqin. Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions. United States. doi:10.1103/PhysRevB.99.054418.
Ke, Liqin. Tue . "Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions". United States. doi:10.1103/PhysRevB.99.054418.
@article{osti_1495407,
title = {Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions},
author = {Ke, Liqin},
abstractNote = {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.},
doi = {10.1103/PhysRevB.99.054418},
journal = {Physical Review B},
number = 5,
volume = 99,
place = {United States},
year = {2019},
month = {2}
}

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Works referenced in this record:

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