Abstract
We review some of our recent work on first principles calculations of the magnetic structure of surface and bulk nanostructures. The calculations are based on implementation of relativistic density functional theory within state of the art surface embedding and order-N multiple scattering Green's function methods. First principles spin-dynamics and the constrained local moment approximation are reviewed as they relate to optimization of moment configurations in highly inhomogeneous materials such as surface and bulk nanostructures. Results are present for three prototypical nanostructures - short Co-chains adjacent to a Pt{1 1 1}-surface step-edge, a Cr-trimer on the Au{1 1 1}-surface, and Fe-chains and impurities in Cu - that illustrate the need to treat the underlying electronic interactions on a fully self-consistent basis in which the very different energy scales appropriate to exchange coupling and magneto-crystalline anisotropy are treated on an equal footing.
| Original language | English |
|---|---|
| Pages (from-to) | 371-387 |
| Number of pages | 17 |
| Journal | Progress in Materials Science |
| Volume | 52 |
| Issue number | 2-3 |
| DOIs | |
| State | Published - Feb 2007 |
Funding
This research was supported in part by an appointment (M.E.) to the Postgraduate Research Program at the Oak Ridge National Laboratory administered by the Oak Ridge Institute for Science and Education. Research sponsored by DOE-OS, BES-DMSE and OASCR-MICS under contract number DE-AC05-00OR22725 with UT-Battelle LLC. The calculations presented in this paper were performed at the Center for Computational Sciences (CCS) at ORNL and at the National Energy Research Scientific Computing Center (NERSC). Some of us (B.U., L.S., B.L.) acknowledge the financial support of the Hungarian National Scientific Research Foundation (OTKA T037856 and T046267). Partial support has been provided by the HPC-Europa project, and the Center for Computational Materials Science, Vienna, Austria (Contract No. GZ 45.531, GZ 98.366).