RMC STUDY OF ROCKSALT ANTIFERROMAGNETS

Exploration of Antiferromagnetic CoO and NiO using Reverse Monte Carlo Total Neutron Scattering Refinements
L Timm, M G Tucker, D A Keen, P M M Thygesen, P J Saines, and A L Goodwin
Physica Scripta 91, 114044 (2016)

The atomic and magnetic structures of CoO and NiO have been probed using reverse Monte Carlo (RMC) refinements of neutron total scattering data. The results obtained show that the known magnetic structure for NiO can be recovered by the RMC process starting from random spin configurations, but it is insensitive to the spin direction in the {111} ferromagnetic planes. Refinements of the magnetic structure of CoO starting from random spin configurations result in collinear or non-collinear magnetic structures, consistent with those reported by other techniques. Starting from an ordered collinear spin structure for CoO and NiO leads to different results than when starting from a random arrangement of spins, which is evidence for configurational bias that highlights the need to take care when selecting a starting model for RMC refinements of magnetic structures.