Abstract
In Mn O 3 which has a hexagonal structure similar to that of YMnO3 is found to show a canted antiferromagnetic behavior below 50K (TN) and a ferroelectric (FE) transition at 500K accompanied by hystersis. We have determined the structure, polarization, and energetics of the FE and paraelectric (PE) phases of InMnO3 using first-principles density functional theory calculations based on pseudopotentials and a plane-wave basis, and find the polarization of the PE phase to be a half-integer quantum. The difference in polarization of the FE and PE phases calculated along a simple path is different from the absolute value of polarization of the FE phase. A weak piezoelectric response is exhibited by InMnO3 to uniaxial strain.
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