Abstract
A state-tracking method is proposed for the determination of the magnetocrystalline anisotropy (MCA) energy, in which the spin-orbit coupling perturbed occupied states are defined according to their wave functions as related to the unperturbed occupied states, instead of their energies. This ensures that the force theorem is well satisfied-a very important feature in all non-self-consistent procedures. In calculations for the effect of strain on the MCA of an Fe monolayer (using the full-potential linearized augmented plane-wave method), highly stable results were obtained even with a small number of k points (102 in the full Brillouin zone) versus the 104 points needed previously.
| Original language | English |
|---|---|
| Pages (from-to) | 869-872 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 70 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 1993 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
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State-tracking first-principles determination of magnetocrystalline anisotropy. / Wang, Ding Sheng; Wu, Ruqian; Freeman, Arthur J.
In: Physical Review Letters, Vol. 70, No. 6, 1993, p. 869-872.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - State-tracking first-principles determination of magnetocrystalline anisotropy
AU - Wang, Ding Sheng
AU - Wu, Ruqian
AU - Freeman, Arthur J
PY - 1993
Y1 - 1993
N2 - A state-tracking method is proposed for the determination of the magnetocrystalline anisotropy (MCA) energy, in which the spin-orbit coupling perturbed occupied states are defined according to their wave functions as related to the unperturbed occupied states, instead of their energies. This ensures that the force theorem is well satisfied-a very important feature in all non-self-consistent procedures. In calculations for the effect of strain on the MCA of an Fe monolayer (using the full-potential linearized augmented plane-wave method), highly stable results were obtained even with a small number of k points (102 in the full Brillouin zone) versus the 104 points needed previously.
AB - A state-tracking method is proposed for the determination of the magnetocrystalline anisotropy (MCA) energy, in which the spin-orbit coupling perturbed occupied states are defined according to their wave functions as related to the unperturbed occupied states, instead of their energies. This ensures that the force theorem is well satisfied-a very important feature in all non-self-consistent procedures. In calculations for the effect of strain on the MCA of an Fe monolayer (using the full-potential linearized augmented plane-wave method), highly stable results were obtained even with a small number of k points (102 in the full Brillouin zone) versus the 104 points needed previously.
UR - http://www.scopus.com/inward/record.url?scp=33749397573&partnerID=8YFLogxK
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U2 - 10.1103/PhysRevLett.70.869
DO - 10.1103/PhysRevLett.70.869
M3 - Article
AN - SCOPUS:33749397573
VL - 70
SP - 869
EP - 872
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 6
ER -