Designing light-element materials with large effective spin-orbit coupling

Abstract

Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization and application of functional materials. Therefore, amplifying the SOC effect in light elements is of great importance. Here, focusing on 3d and 4d systems, we demonstrate that the interplay between crystal symmetry and electron correlation can dramatically enhance the SOC effect in certain partially occupied orbital multiplets, through the self-consistently reinforced orbital polarization as a pivot. We then provide design principles and comprehensive databases, in which we list all the Wyckoff positions and site symmetries, in all two-dimensional (2D) and three-dimensional crystals that potentially have such enhanced SOC effect. As an important demonstration, we predict nine material candidates from our selected 2D material pool as high-temperature quantum anomalous Hall insulators with large nontrivial band gaps of hundreds of meV. Our work provides an efficient and straightforward way to predict promising SOC-active materials, releasing the burden of requiring heavy elements for next-generation spin-orbitronic materials and devices.

26 pages, 1 table, and 3 figures. Supplementary information can be found in the published version

References in corpus (13)

• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Advances in the Physics of Magnetic Skyrmions and Perspective for Technology
• Quantized Anomalous Hall Effect in Magnetic Topological Insulators
• Topological Mott Insulators
• Recent Progress of the Computational 2D Materials Database (C2DB)
• Controlling bulk conductivity in topological insulators: Key role of anti-site defects
• Coulomb-Enhanced Spin-Orbit Splitting: The Missing Piece in the Sr2RhO4 Puzzle
• The Fermi surface of Sr2RuO4: spin-orbit and anisotropic Coulomb interaction effects
• Prediction of High Temperature Quantum Anomalous Hall Effect in Two Dimensional Transition-Metal Oxides
• Exhaustive constructions of effective models in 1651 magnetic space groups
• Interaction-induced quantum anomalous Hall phase in (111) bilayer of LaCoO${}_3$
• First Principles Study of the Giant Magnetic Anisotropy Energy in Bulk Na4IrO4

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