Magnetic anisotropy of transition-metal dimers: Density functional calculations

Autor(en)

Piotr Blonski, Juergen Hafner

Abstrakt

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(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

79

Anzahl der Seiten

12

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.79.224418

Publikationsdatum

2009

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/da87d99c-7f53-4fbc-8f24-238e21bc79f2