Through both a general argument and numerical calculations based on a self-consistent tight-binding LDA+U approach, it is shown that orbital correlation (OC) has more crucial effects in one-dimensional transition metal systems than in bulk crystals by leading to orbital polarized ground states and changing the magnetocrystalline anisotropy (MCA) properties fundamentally. Compared with previous results without OC, present inclusion of OC has also predicted strong MCA energy but with usually different easy axis, and has suppressed the recently predicted strong MCA oscillations with respect to the chain length.
|Number of pages||5|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 1999|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics