On the magnetic coupling in NiO

摘要: The results are reported of ab initio calculations on the magnetic ordering in NiO, a prototype antiferromagnetic insulator. By analyzing wave functions for different cluster models, information is obtained about physical effects determining sign and magnitude coupling parameter J. role edge oxygens, surrounding essential unit (Ni2O), found to be quantitatively important but purely environmental contrast bridging oxygen. Furthermore, importance electron correlation usefulness pseudopotentials investigated. final result J compares reasonably with experiment (about 50%), possible sources remaining discrepancies discussed.