期刊
PHYSICAL REVIEW B
卷 79, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.224418
关键词
ab initio calculations; density functional theory; eigenvalues and eigenfunctions; HF calculations; magnetic anisotropy; spin-orbit interactions; transition metals
资金
- Austrian Science Funds [P19712-N16]
- Austrian Science Fund (FWF) [P19712] Funding Source: Austrian Science Fund (FWF)
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.
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