Orbital correlation and magnetocrystalline anisotropy in one-dimensional transition-metal systems

Lei Zhou, Dingsheng Wang, Yoshiyuki Kawazoe
1999 Physical Review B (Condensed Matter)  
Through both a general argument and numerical calculations based on a self-consistent tight-binding LDAϩU approach, it is shown that orbital correlation ͑OC͒ 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 ͑MCA͒ properties fundamentally. Compared with previous results without OC, present inclusion of OC has also predicted strong MCA energy but with usually
more » ... t with usually different easy axis, and has suppressed the recently predicted strong MCA oscillations with respect to the chain length.
doi:10.1103/physrevb.60.9545 fatcat:tlgmuahw4vbo5h6whahhvaom6i