2022/08/01 by Yali Yang, Yang, Yali, Junyi Ji +9 · 1 citation
Engineering · Materials Science · #2D Materials and Applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Multiferroics and related materials #Perovskite Materials and Applications
paper · pdf · doi:10.48550/arxiv.2208.00591
openalex publication_date 2022/08/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Organic-inorganic multiferroics are promising for the next generation of electronic devices. To date, dozens of organic-inorganic multiferroics have been reported; however, most of them show magnetic Curie temperature much lower than room temperature, which drastically hampers their application. Here, by performing first-principle calculations and building effective model Hamiltonians, we reveal a molecular orbital-mediated magnetic coupling mechanism in two-dimensional Cr(pyz)2 (pyz=pyrazine), and the role that the valence state of the molecule plays in determining the magnetic coupling type between metal ions. Based on these, we demonstrate that a two-dimensional organic-inorganic room-temperature multiferroic, Cr(h-fpyz)2 (h-fpyz= half-fluoropyrazine), can be rationally designed by introducing ferroelectricity in Cr(pyz)2 while keeping the valence state of the molecule unchanged. Our work not only reveals the origin of magnetic coupling in 2D organic-inorganic systems, but also provides a way to design room temperature multiferroic materials rationally.