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First-principles Calculations of the 3 D Magneto-crystalline Anisotropy Energy of Transition Metals
| Content Provider | Semantic Scholar |
|---|---|
| Author | Kobe, Spomenka |
| Copyright Year | 2010 |
| Abstract | Magneto-crystalline anisotropy energy (MAE) of the transition-metal elements is due to the spin-orbit (SO) coupling of the 3d electrons. It has been studied within the framework of the local spin density approximation by the full-potential linear-augmented-plane-waves (FPLAPW) method. The SO coupling is treated non self-consistently in the last iteration as a perturbation. The 3d MAE is determined applying the force theorem as the difference between the sum of the occupied single-state energies for the two magnetization directions. The convergency of the calculated MAE with respect to the number of k-vectors in the Brillouin zone (BZ) is rather poor when the perturbed occupied states are determined just according to their energies and an extremely large BZ (more than 10000 k-vectors) is required to obtain stable results. Therefore, the state tracking scheme has been followed where the perturbed occupied states are defined according to their wave functions as related to the unperturbed occupied states. The convergency of the calculated MAE is improved and less than 10000 k-points in a BZ are found to be sufficient for the stable calculation. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://mit.imt.si/Revija/izvodi/kzt996/komelj.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
