Abstract
We report the Rietveld refinement of powder X-ray diffraction (XRD) pattern and first-principles calculations for the half-Cr3+ doped YMnO3 compound. The Rietveld refinement results suggest that the compound has a monoclinic structure with the Mn3+/Cr3+ layers alternately stacking along the [001] direction. The first-principles calculations show that the structure with layered B-site cation ordering has the lowest total energy; meanwhile, the insulating ferrimagnetic state is more favored compared to the ferromagnetic state, which is in agreement with the reported experimental results. Based upon Goodenough’s model of semi-covalent exchange, we argue that the anisotropic magnetic couplings between the Mn3+/Cr3+ cations ordered in layered pattern play an important role for the ferrimagnetism in the compound.
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