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Biferroic Y Cr O 3

2005; American Physical Society; Volume: 72; Issue: 22 Linguagem: Inglês

10.1103/physrevb.72.220101

1550-235X

Claudy Rayan Serrao, Asish K. Kundu, S. B. Krupanidhi, Umesh V. Waghmare, C. N. R. Rao,

Advanced Condensed Matter Physics

YCrO3 which has a monoclinic structure, shows weak ferromagnetism below 140 K (TN) 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 non-centrosymmetric monoclinic structure is found to be lower in energy than the orthorhombic structure, supporting the biferroic nature of YCrO3.