Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization

Abstract

Until recently, spin-polarization in nonmagnetic materials was the exclusive territory of non- centrosymmetric structures. It was recently shown that a form of hidden spin polarization (named the Rashba-2 or R-2 effect) could exist in globally centrosymmetric crystals provided the individual layers belong to polar point group symmetries. This realization could considerably broaden the range of materials that might be considered for spin-polarization spintronic applications to include the hitherto forbidden spintronic compound that belong to centrosymetric symmetries. Here we take the necessary steps to transition from such general, material-agnostic condensed matter theory arguments to material-specific design principles that could aid future laboratory search of R-2 materials. Specifically, we (i) classify different prototype layered structures that have been broadly studied in the literature in terms of their expected R-2 behavior, including the Bi2Se3-structure type (a prototype topological insulator), MoS2-structure type (a prototype valleytronic compound) and LaBiOS2-structure type (a host of superconductivity upon doping); (ii) formulate the properties that ideal R-2 compounds should have in terms of combination of their global unit cell symmetries with specific point group symmetries of their constituent sectors; (iii) use first-principles band theory to search for compounds from the prototype family of LaOBiS2-type structures that satisfy these R-2 design metrics. We initially consider both stable and hypothetical compounds to establish an understanding of trends of R-2 with composition, and then indicate the predictions that are expected to be stable and synthesizable. We predict large spin splittings (up to ~ 200 meV for holes in LaOBiTe2) as well as surface Rashba states. Experimental testing of such predictions is called for.

29 pages, 6 figures, 2 tables

References in corpus (5)

• Valley Dependent Optoelectronics from Inversion Symmetry Breaking
• Ferroelectric Soft Phonons, Charge Density Wave Instability and Strong Electron-Phonon Coupling in BiS2-Layered Superconductors
• In-plane Charge Fluctuations in Bismuth Sulfide Superconductors
• Intrinsic circular polarization in centrosymmetric stacks of transition-metal dichalcogenides
• First single crystal growth and structural analysis of superconducting layered bismuth oxyselenide; La(O,F)BiSe2

Cited by in corpus (8)

• Uncovering and tailoring hidden Rashba spin-orbit splitting in centrosymmetric crystals
• Observation of Chiral Surface Excitons in a Topological Insulator Bi${}_2$Se${}_3$
• Predicted electronic markers for polytypes of LaOBiS2 examined via angular resolved photoemission spectroscopy
• Orbital mapping of energy bands and the truncated spin polarization in three-dimensional Rashba semiconductors
• NMR in an electric field: A bulk probe of the hidden spin and orbital polarizations
• Enhancement of Giant Rashba Splitting in BiTeI under Asymmetric Interlayer Interaction
• Transverse Rashba Effect and Unconventional Magnetocrystalline Anisotropy in Double-Gd-adsorbed Zigzag Graphene Nanoribbon
• Intrinsic Mechanism for Magneto-Thermal Conductivity Oscillations in Spin-Orbit-Coupled Nodal Superconductors