摘要
本研究通过密度泛函理论结合全相对论赝势对钙钛矿CH_(3)NH_(3)PbBr_(3)中的各向异性Rashba效应进行了深入研究.发现,Pb-Br八面体的畸变引起了导带最小间隙的三重态在自旋轨道耦合(SOC)效应和晶格形变下的分裂,导致在不同方向上呈现出强烈的各向异性.Rashba带分裂的最大系数可达2.0 eV?,并通过分析能级和电荷密度分布解释了Rashba效应的形成机制.这些研究结果有助于深化对CH_(3)NH_(3)PbBr_(3)性质的理解,同时为其在自旋电子学领域的潜在应用提供了理论基础.
This study conducted an in-depth investigation on the anisotropic Rashba effect in the perovskite CH_(3)NH_(3)PbBr_(3)by combining density functional theory with relativistic pseudopotentials.It was discovered that the distortion of the Pb-Br octahedra resulted in the splitting of the triplet states at the conduction band minimum due to the spin-orbit coupling effect and lattice deformation,leading to strong anisotropy in different directions.The maximum coefficient of Rashba band splitting reached 2.0 eV,and the mechanism of the Rashba effect formation was explained through the analysis of energy levels and charge density distribution.These research findings contribute to a deeper understanding of the properties of CH_(3)NH_(3)PbBr_(3)and provide a theoretical basis for its potential applications in the field of spintronics.
作者
蔡锦鸿
余达明
周贤中
CAI Jin-Hong;YU Da-Ming;ZHOU Xian-Zhong(School of Integrated Circuits,Guangdong University of Technology,Guangzhou 510006,China)
出处
《原子与分子物理学报》
CAS
北大核心
2025年第6期153-158,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(61704032)。
