Varignon Julien
CRISMAT, ENSICAEN, Normandie Université, UNICAEN, CNRS, 14000 Caen, France.
Phys Rev Lett. 2024 Mar 8;132(10):106401. doi: 10.1103/PhysRevLett.132.106401.
The Rashba parameter α_{R} is usually assumed to scale linearly with the amplitude of polar displacements by construction of the spin-orbit interaction. On the basis of first-principles simulations, ferroelectric phases of SrTiO_{3} reached under epitaxial compressive strain are characterized by (i) large Rashba effects at the bottom of the conduction band near the paraelectric-ferroelectric boundary and (ii) an unexpected suppression of the phenomena when the amplitude of polar displacements increases. This peculiar behavior is ascribed to the inverse dependence of the Rashba parameter with the crystal field Δ_{CF} induced by the polar displacements that alleviates the degeneracy of Ti t_{2g} states and annihilates the Rashba effects. Although α_{R} has intrinsically a linear dependance on polar displacements, the latter becomes antagonist to Rashba phenomena at large polar mode amplitude. Thus, the Rashba coefficient may be bound to an upper value.
通常认为,通过自旋轨道相互作用的构建,Rashba参数α_R与极性位移的幅度呈线性比例关系。基于第一性原理模拟,在 epitaxial compressive strain 下达到的SrTiO₃铁电相的特征为:(i) 在顺电-铁电边界附近导带底部存在大的Rashba效应;(ii) 当极性位移幅度增加时,该现象出现意外抑制。这种特殊行为归因于Rashba参数与由极性位移引起的晶体场Δ_CF的反比关系,该晶体场减轻了Ti t₂g态的简并性并消除了Rashba效应。尽管α_R本质上与极性位移呈线性依赖关系,但在大极性模式幅度下,后者与Rashba现象变得相反。因此,Rashba系数可能会受到一个上限值的限制。