The spin-orbit -induced spin splitting of energy bands in low symmetry compounds (the Rashba Effect) has a long-standing relevance to spintronic applications and to the fundamental understanding of symmetry breaking in solids, yet the knowledge of what controls its magnitude in different materials is difficult to anticipate. Indeed, rare discoveries of compounds with large Rashba coefficients are invariably greeted as pleasant surprises. We advance the understanding of the "Rashba Scale" using the "inverse design" approach by formulating theoretically the relevant design principle and then identifying compounds that satisfy it. We show that the presence of energy band anti-crossing provides a causal design principle of compounds with large Rashba coefficients, leading to the identification via first-principles calculations of 34 rationally designed strong-Rashba compounds. Since topological insulators must have band anti crossing, this leads us to establish an interesting cross functionality of "Topological Rashba Insulators" (TRI) that may provide a platform for the simultaneous control of spin splitting and spin-polarization.
Ruddelsden-Popper halide perovskites are highly versatile quasi-two-dimensional energy materials with a wide range of tunable optoelectronic properties. Here we use the all-inorganic Cs$_{n+1}$Pb$_n$X$_{3n+1}$ Ruddelsden-Popper perovskites with X=I, Br, and Cl to systematically model the effect of octahedral tilting distortions on the energy landscape, band gaps, macroscopic polarization, and the emergence of Rashba-/Dresselhaus splitting in these materials. We construct all unique $n=1$ and $n=2$ structures following from octahedral tilts and use first-principles density functional theory to …
Emergence of Rashba splitting and spin-valley properties in Janus MoGeSiP2As2 and WGeSiP2As2 monolayers
International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences（波兰科学院物理研究所）；Department of Physics and Energy Harvest Storage Center, University of Ulsan（蔚山大学物理与能量收集中心）；College of Physics and Optoelectronic Engineering, Shenzhen University（深圳大学物理与光电工程学院）
The experimental assessment of the strength ($α_R$) of the Rashba spin-orbit coupling is rather indirect and involves the measurement of the spin relaxation length from magnetotransport, together with a model of weak antilocalization. The analysis of the spin relaxation length in nanowires, however, clouds the experimental assessment of the $α_R$ and leads to the prevailing belief that it can be tuned freely with electric field--a central tenant of spintronics. Here, we report direct theory of $α_R$ leading to atomistic calculations of the spin band structure of InAs nanowires upon application…
In past few decades, Rashba spin-orbit coupling (SOC) has been successfully employed for the emergence of exotic phenomena at the quantum oxide interfaces. In these systems, the combined effect of charge transfer, broken symmetries and SOC yields intriguing interfacial magnetism and transport properties. Here, we provide an insight to control and tune interfacial phenomena in CaMnO3/CaIrO3 based 3d-5d oxide heterostructures by the charge transfer driven Rashba SOC. Anomalous Hall effect in these canted antiferromagnetic heterostructures originates from the intrinsic contribution associated wit…
The Rashba-Dresselhaus effect is the splitting of doubly degenerate band extrema in semiconductors, accompanied by the emergence of counter-rotating spin textures and spin-momentum locking. Here we investigate how this effect is modified by lattice vibrations. We show that, in centrosymmetric non-magnetic crystals, for which a bulk Rashba-Dresselhaus effect is symmetry-forbidden, electron-phonon interactions can induce a phonon-assisted, dynamic Rashba-Dresselhaus spin splitting in the presence of an out-of-equilibrium phonon population. In particular, we show how Rashba, Dresselhaus, or Weyl …
We report measurements of Shubnikov-de Haas oscillations in the giant Rashba semiconductor BiTeI under applied pressures up to $\sim 2\,\mathrm{GPa}$. We observe one high frequency oscillation at all pressures and one low frequency oscillation that emerges between $\sim 0.3-0.7\,\mathrm{GPa}$ indicating the appearance of a second small Fermi surface. BiTeI has a conduction band bottom that is split into two sub-bands due to the strong Rashba coupling, resulting in a `Dirac point'. Our results suggest that the chemical potential starts below the Dirac point in the conduction band at ambient pre…
We discover a pair of spin-polarized surface bands on the (111) face of grey arsenic by using angle-resolved photoemission spectroscopy (ARPES). In the occupied side, the pair resembles typical nearly-free-electron Shockley states observed on noble-metal surfaces. However, pump-probe ARPES reveals that the spin-polarized pair traverses the bulk band gap and that the crossing of the pair at $\barΓ$ is topologically unavoidable. First-principles calculations well reproduce the bands and their non-trivial topology; the calculations also support that the surface states are of Shockley type because…
By means of density functional theory calculations, we predict that several two dimensional AB binary monolayers, where A and B atoms belong to group IV or III-V, are ferroelectric. Dipoles arise from the buckled structure, where the A and B ions are located on the sites of a bipartite corrugated honeycomb lattice with trigonal symmetry. We discuss the emerging valley-dependent properties and the coupling of spin and valley physics, which arise from the loss of inversion symmetry, and explore the interplay between ferroelectricity and Rashba spin-spitting phenomena. We show that valley-related…
We study the helical edge states of a two-dimensional topological insulator without axial spin symmetry due to the Rashba spin-orbit interaction. Lack of axial spin symmetry can lead to so-called generic helical edge states, which have energy-dependent spin orientation. This opens the possibility of inelastic backscattering and thereby nonquantized transport. Here we find analytically the new dispersion relations and the energy dependent spin orientation of the generic helical edge states in the presence of Rashba spin-orbit coupling within the Bernevig-Hughes-Zhang model, for both a single is…
The spin-orbit interaction couples the electrons' motion to their spin. Accordingly, passing a current in a material with strong spin-orbit coupling generates a transverse spin current (spin Hall effect, SHE) and vice-versa (inverse spin Hall effect, ISHE). The emergence of SHE and ISHE as charge-to-spin interconversion mechanisms offers a variety of novel spintronics functionalities and devices, some of which do not require any ferromagnetic material. However, the interconversion efficiency of SHE and ISHE (spin Hall angle) is a bulk property that rarely exceeds ten percent, and does not take…
Theoretical studies have shown that Majorana bound states can be induced at the ends of a one dimensional wire, a phenomenon possible due to the interplay between s-wave superconductivity, spin-orbit coupling, and an external magnetic field. These states have been observed in superconductor-semiconductor hybrid nanostructures in the presence of a Zeeman field, and in the limit of a low density of particles. In this paper, we demonstrate and discuss the possibility of the emergence of Majorana bound states in a superconducting Rashba nanowire deposited on an antiferromagnetically ordered surfac…
Persistent spin textures are highly desirable for applications in spintronics as they may allow for long carrier spin lifetimes. However, they are also rare as only four point groups can host such textures, and even for these four groups, the emergence of persistent spin textures requires a delicate balance between coupling parameters, which control the strength of spin-momentum interactions. We use first-principles density functional simulations to predict the possibility of achieving these desirable spin textures through the application of uniaxial stress. Hybrid organic-inorganic perovskite…
We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projector Augmented-Wave (PAW) approach. We investigate surface states and resonances analyzing their spin-orbit induced energy splitting and their spin polarization. The results are compared with previously studied surfaces Ir(111), Pt(111), and Au(111). We do not find any surface state in the gap similar to the L-gap of the (111) fcc surfaces, but find Rashba split resonances that cross the Fermi level and, as in the recen…
Here, we report first principles calculations and analysis of laser-induced photocurrents at the surface of a prototype Rashba system. By referring to Keldysh non-equilibrium formalism combined with the Wannier interpolation scheme we perform first-principles electronic structure calculations of a prototype BiAg$_2$ surface alloy, which is a well-known material realization of the Rashba model. In addition to non-magnetic ground state situation we also study the case of in-plane magnetized BiAg$_2$. We calculate the laser-induced charge photocurrents for the ferromagnetic case and the laser-ind…
We introduce a generalized Hamiltonian describing not only all topological phases observed experimentally in Kekulé graphene (KekGr) but predicting also new ones. These phases show features like a quadratic band crossing point, valley splitting, or the crossing of conduction bands, typically induced by Rashba spin-orbit interactions or Zeeman fields. The electrons in KekGr behave as Dirac fermions and follow pseudo-relativistic dispersion relations with Fermi velocities, rest masses, and valley-dependent self-gating. Transitions between the topological phases can be induced by tuning these par…
Two-dimensional (2D) Janus materials hold a great importance in spintronic and valleytronic applications due to their unique lattice structures and emergent properties. They intrinsically exhibit both an in-plane inversion and out-of-plane mirror symmetry breakings, which offer a new degree of freedom to electrons in the material. One of the main limitations in the multifunctional applications of these materials is, however, that, they are usually non-magnetic in nature. Here, using first-principles calculations, we propose to induce magnetic degree of freedom in non-magnetic WSTe via doping w…
We formulate the effective Hamiltonian of Rashba spin-orbit coupling (RSOC) in $\mathrm{LaAlO_3/SrTiO_3}$ (LAO/STO) heterostructures. We derive analytical expressions of properties, e.g., Rashba parameter, effective mass, band edge energy and orbital occupancy, as functions of material and tunable heterostructure parameters. While linear RSOC is dominant around the $Γ$-point, cubic RSOC becomes significant at the higher-energy anti-crossing region. We find that linear RSOC stems from the structural inversion asymmetry (SIA), while the cubic term is induced by both SIA and bulk asymmetry. Furth…
We investigate the formation of edge states in graphene ribbons and flakes with proximity induced valley-Zeeman and Rashba spin-orbit couplings in the presence of a perpendicular magnetic field $B$. Two types of edges states appear in the spin-orbit gap at the Fermi level at zero field: strongly localized pseudohelical (intervalley) states and weakly localized intravalley states. We show that if the magnetic field is stronger than a crossover field $B_c$, which is a few mT for realistic systems such as graphene/WSe$_2$, only the pseudohelical edge states remain in zigzag graphene ribbons; the …
Band topology and symmetry-driven magneto-optical response in two-dimensional d-wave altermagnets with staggered spin-orbit coupling
International Research Centre Magtop, Institute of Physics, Polish Academy of Sciences（波兰科学院物理研究所）；Department of Physics, University of Guilan（吉兰大学物理系）；Institute of Theoretical Physics, Jagiellonian University（雅盖隆大学理论物理研究所）
Quantized orbital and spin Hall transport: interplay between $sp$-hybridization, altermagnetism and spin-orbit coupling
BITS Pilani-Hyderabad Campus（比拉尼理工学院海德拉巴校区）；Rheinland-Pfälzische Technische Universität Kaiserslautern-Landau（莱茵兰-普法尔茨技术大学凯泽斯劳滕-兰道）；Indian Institute of Technology Bombay（孟买印度理工学院）；Ecole Centrale School of Engineering, Mahindra University（马欣德拉大学中央工程学院）
