We present a novel multiferroic double perovskite compound, CaZnFeOsO6 (CZFOO), exhibiting combined ferroelectric and ferrimagnetic properties. Through ab initio density functional theory calculations, we predict CZFOO as a unique example of an A-site and B-site ordered double perovskite structure, AA'BB'O6. In this compound, Fe3+ and Os5+ ions generate substantial magnetization, while Ca2+ and Zn2+ ions create a layerwise polar environment, resulting in a synergistic combination for multiferroicity. We determine the magnitude of the spontaneous polarization, ∣Ps∣, to be 16.8 μ C/cm2, and the magnetic moment is approximately 2 μB per formula unit. The remarkable ferroelectric and ferrimagnetic behaviors exhibited by CZFOO make it a promising candidate for various device applications. Despite the significant magnetization and polarization observed, surpassing those of other double perovskites, we find a weak spin-orbit coupling, leading to the absence of any significant magnetoelectric effect in CZFOO. Our findings shed light on the potential of CZFOO as a multiferroic material and provide insights into the intricate interplay between ferroelectricity and ferrimagnetism in double perovskite compounds.
@article{arxiv.2408.11114,
title = {Exploring Multiferroic Behavior in CaZnFeOsO$_6$: A Novel Layered 3$d$-5$d$ Double Perovskite Compound},
author = {Deepti Rajpoot and Paresh C. Rout and Nikita Acharya and Varadharajan Srinivasan},
journal= {arXiv preprint arXiv:2408.11114},
year = {2024}
}