Abstract
A self-consistent relativistic spin-polarized version of the total-energy full-potential linearized-augmented-plane-wave (FLAPW) method is developed on the basis of a second-variation treatment of the spin-orbit coupling (SOC). As illustration, the method is applied to determine the magnetoelastic coupling, orbital magnetic moment anisotropy and magnetic anisotropy energy (MAE) of a Co overlayer on Cu(001). The MAE (-0.36 meV) calculated at the equilibrium overlayer/substrate distance is in good agreement with experiment. As discovered earlier by Wu and Freeman, we find a linear dependence of the MAE on the overlayer/substrate distance. The calculated positive effective magnetoelastic coupling coefficient (1.13 meV) is caused by a positive surface magnetoelastic anisotropy (0.23 meV). This causes a negative magnetostriction coefficient λ001 = -5.20 × 10-5 and an isotropic magnetostriction coefficient λs = - 5.65 × 10-5 that is in very good agreement with previous studies based on a perturbative SOC treatment.
| Original language | English |
|---|---|
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 56 |
| Issue number | 22 |
| Publication status | Published - Dec 1 1997 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Relativistic spin-polarized theory of magnetoelastic coupling and magnetic anisotropy strain dependence : Application to Co/Cu(001). / Shick, A. B.; Novikov, D. L.; Freeman, Arthur J.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 56, No. 22, 01.12.1997.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Relativistic spin-polarized theory of magnetoelastic coupling and magnetic anisotropy strain dependence
T2 - Application to Co/Cu(001)
AU - Shick, A. B.
AU - Novikov, D. L.
AU - Freeman, Arthur J
PY - 1997/12/1
Y1 - 1997/12/1
N2 - A self-consistent relativistic spin-polarized version of the total-energy full-potential linearized-augmented-plane-wave (FLAPW) method is developed on the basis of a second-variation treatment of the spin-orbit coupling (SOC). As illustration, the method is applied to determine the magnetoelastic coupling, orbital magnetic moment anisotropy and magnetic anisotropy energy (MAE) of a Co overlayer on Cu(001). The MAE (-0.36 meV) calculated at the equilibrium overlayer/substrate distance is in good agreement with experiment. As discovered earlier by Wu and Freeman, we find a linear dependence of the MAE on the overlayer/substrate distance. The calculated positive effective magnetoelastic coupling coefficient (1.13 meV) is caused by a positive surface magnetoelastic anisotropy (0.23 meV). This causes a negative magnetostriction coefficient λ001 = -5.20 × 10-5 and an isotropic magnetostriction coefficient λs = - 5.65 × 10-5 that is in very good agreement with previous studies based on a perturbative SOC treatment.
AB - A self-consistent relativistic spin-polarized version of the total-energy full-potential linearized-augmented-plane-wave (FLAPW) method is developed on the basis of a second-variation treatment of the spin-orbit coupling (SOC). As illustration, the method is applied to determine the magnetoelastic coupling, orbital magnetic moment anisotropy and magnetic anisotropy energy (MAE) of a Co overlayer on Cu(001). The MAE (-0.36 meV) calculated at the equilibrium overlayer/substrate distance is in good agreement with experiment. As discovered earlier by Wu and Freeman, we find a linear dependence of the MAE on the overlayer/substrate distance. The calculated positive effective magnetoelastic coupling coefficient (1.13 meV) is caused by a positive surface magnetoelastic anisotropy (0.23 meV). This causes a negative magnetostriction coefficient λ001 = -5.20 × 10-5 and an isotropic magnetostriction coefficient λs = - 5.65 × 10-5 that is in very good agreement with previous studies based on a perturbative SOC treatment.
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M3 - Article
VL - 56
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 22
ER -