Biferroic YCrO3 -: art. no. 220101

YCrO3, which has a monoclinic structure, shows weak ferromagnetism below 140 K (T-N) and a ferroelectric transition at 473 K accompanied by hysteresis. We have determined the structure and energetics of YCrO3 with ferromagnetic and antiferromagnetic ordering by means of first-principles density functional theory calculations, based on pseudopotentials and a plane-wave basis. The noncentrosymmetric monoclinic structure is found to be lower in energy than the orthorhombic structure, supporting the biferroic nature of YCrO3.