Biferroic YCrO3
Claudy Rayan Serrao, Asish K. Kundu, S.B. Krupanidhi, Umesh V., Waghmare, and C.N.R. Rao
TL;DR
This paper investigates the biferroic properties of YCrO3, revealing its stable monoclinic structure with coexisting ferroelectricity and weak ferromagnetism through first-principles calculations.
Contribution
It provides the first detailed computational analysis confirming the monoclinic structure and biferroic nature of YCrO3.
Findings
Monoclinic structure is energetically favored over orthorhombic.
YCrO3 exhibits weak ferromagnetism below 140 K.
YCrO3 shows ferroelectric transition at 473 K.
Abstract
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.
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