Ab-initio prediction of a new multiferroic with large polarization and magnetization
Pio Baettig, Nicola Spaldin
Abstract
We describe the design of a new magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly-insulating ferromagnets are circumvented by incorporating the magnetism through ferri-magnetic behavior. We show that the the ordered perovskite will have a polarization of 80 μC/cm2, a piezoelectric coefficient of 283 μC/cm2, and a magnetization of 160 emu/cm3 (2 μB per formula unit), far exceeding the properties of any known multiferroic.
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