Modelling of lattice and magnetic thermal disorder in manganese oxide

The local atomic and magnetic structure of a powder crystalline sample of MnO has been modelled for a wide range of temperatures (10-1100 K) by fitting neutron powder diffraction data using the reverse Monte Carlo technique (RMC). This method allows simultaneous and self-consistent fitting of Bragg and diffuse scattering of both nuclear and magnetic origin and so the fitted models contain information not only on long-range order but also disorder. Results show that the method as applied to MnO produces models that give correct values for different known physical properties so that prospects for modelling less simple materials are good.