Giant Spin Splitting and its Origin in Methylhydrazinium Lead Halide Perovskites
arxiv(2024)
摘要
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 (MHyPbX_3, MHy
= CH_3NH_2NH_2, 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
PbX_3 framework, driven primarily by Pb ions in the ferroelectric
Γ^3- 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 MHyPbX_3, 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.
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