Spin-resolved Atomic Orbital Model Refinement for Combined Charge and Spin Density Analysis: Application to the YTiO3 Perovskite

A new crystallographic method is proposed in order to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. This atomic orbital model is applied to the YTiO3 perovskite crystal, where orbital ordering has previously been observed by several techniques: X-ray diffraction, polarized neutron diffraction and nuclear magnetic resonance. This method gives the radial extension, orientation and population of outer atomic orbitals for each atom. The interaction term between Ti3+, Y3+ cations and O2- ligands has been estimated. The refinement statistics obtained by means of the orbital method are compared with those obtained by the multipole model previously published.