2024/03/15 by Nikhilesh Maity, Maity, Nikhilesh, Ravi Kashikar +5
Engineering · Materials Science · #FOS: Physical sciences #Magnetism in coordination complexes #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Solid-state spectroscopy and crystallography
paper · pdf · doi:10.48550/arxiv.2403.10035
openalex publication_date 2024/03/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31
Spin splitting, or removal of spin degeneracy in the electronic energy band/level is often a measure of spin-orbit coupling strength and a way to manipulate spin degrees of freedom. We use first-principles simulations to predict giant spin splitting in methylhydrazinium lead halide (MHyPbX3, MHy = CH3NH2NH2, X = Br and Cl) hybrid organic-inorganic perovskites. The values can reach up to 408.0~meV at zero Kelvin and 281.6~meV at room temperature. The origin of the effect is traced to the large distortion of PbX3 framework, driven primarily by Pb ions in the ferroelectric Γ3- mode. The Pb displacements consist of combination of polar and antipolar arrangements and result in up to 39.2~meV/atom enhancement of the spin-orbit coupling energy in the polar phase of the materials. The spin-orbit coupling gives origin to highly persistent spin textures in MHyPbX3, which are desirable for applications in spintronics and quantum computing. Our findings reveal an additional functionality for hybrid organic-inorganic perovskite and open a way for the design of more materials with giant spin splitting.