Magnetic anisotropy of transition-metal dimers: Density functional calculations
- Author(s)
- Piotr Blonski, Juergen Hafner
- Abstract
We present ab initio density functional calculations of the magnetic anisotropy of dimers of the transition-metal atoms from groups 8 to 10 of the Periodic Table. Our calculations are based on a noncollinear implementation of spin-density functional theory (DFT) where spin-orbit coupling (SOC) is included self-consistently. The physical mechanism determining the sign and magnitude of the magnetic anisotropy energy (MAE) is elucidated via an analysis of the influence of SOC on the spectrum of the Kohn-Sham eigenvalues of the dimers. The possible influence of orbital-dependent electron-electron interactions has been investigated by performing calculation with a hybrid functional (mixing Hartree-Fock and DFT exchanges) and with a DFT+U Hamiltonian introducing an orbital-dependent on-site Coulomb repulsion U. The results demonstrate that the MAE is stable with respect to the addition of such orbital-dependent interactions.
- Organisation(s)
- Computational Materials Physics
- Journal
- Physical Review B
- Volume
- 79
- No. of pages
- 12
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.79.224418
- Publication date
- 2009
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/magnetic-anisotropy-of-transitionmetal-dimers-density-functional-calculations(da87d99c-7f53-4fbc-8f24-238e21bc79f2).html