Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides

Abstract

We study the temperature dependence of the Rashba-split bands in the bismuth tellurohalides BiTe$X$ $(X=$ I, Br, Cl) from first principles. We find that increasing temperature reduces the Rashba splitting, with the largest effect observed in BiTeI with a reduction of the Rashba parameter of $40$% when temperature increases from $0$ K to $300$ K. These results highlight the inadequacy of previous interpretations of the observed Rashba splitting in terms of static-lattice calculations alone. Notably, we find the opposite trend, a strengthening of the Rashba splitting with rising temperature, in the pressure-stabilized topological-insulator phase of BiTeI. We propose that the opposite trends with temperature on either side of the topological phase transition could be an experimental signature for identifying it. The predicted temperature dependence is consistent with optical conductivity measurements, and should also be observable using photoemission spectroscopy, which could provide further insights into the nature of spin splitting and topology in the bismuth tellurohalides.

arXiv comment10 pages, 5 figures

References in corpus (44)

• Topological Insulators
• Topological insulators and superconductors
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Spintronics: Fundamentals and applications
• Universal Intrinsic Spin-Hall Effect
• Heavy fermion superconductivity and magnetic order in non-centrosymmetric $CeP{t}_{3}Si$
• Giant Spin-splitting in the Bi/Ag(111) Surface Alloy
• Computing topological invariants without inversion symmetry
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• Giant Rashba Splitting in CH3NH3PbBr3 Organic-Inorganic Perovskite
• Emergence of non-centrosymmetric topological insulating phase in BiTeI under pressure
• Weyl semimetals from noncentrosymmetric topological insulators
• Origin of giant bulk Rashba splitting: Application to BiTeI
• Ferroelectricity and Rashba effect in GeTe
• Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
• Ideal two-dimensional electron systems with a giant Rashba-type spin splitting in real materials: surfaces of bismuth tellurohalides
• Giant ambipolar Rashba effect in a semiconductor: BiTeI
• Strongly spin-orbit coupled two-dimensional electron gas emerging near the surface of polar semiconductors
• Signatures of a Pressure-Induced Topological Quantum Phase Transition in BiTeI
• Surface and bulk Fermiology and band dispersion in non-centrosymmetric BiTeI
• Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
• Universal phase diagrams for the quantum spin Hall systems
• Class of Rashba ferroelectrics in hexagonal semiconductors
• Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study
• Phonon-induced topological transitions and crossovers in Dirac materials
• Temperature effects in the band structure of topological insulators
• Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
• Infrared and Raman spectroscopy measurements of a transition in the crystal structure and a closing of the energy gap of BiTeI under pressure
• Topological quantum phase transition and superconductivity induced by pressure in the bismuth tellurohalide BiTeI
• Vibrational averages along thermal lines
• Phonon-induced topological insulation
• Temperature-induced topological phase transitions: promoted vs. suppressed non-trivial topology
• Optical properties of BiTeBr and BiTeCl
• Pressure-induced topological phase transition in polar semiconductor BiTeBr
• Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides
• Detecting band inversions by measuring the environment: fingerprints of electronic band topology in bulk phonon linewidths
• Pressure effects on crystal and electronic structure of bismuth tellurohalides
• Phonon-Induced Topological Transition to a Type-II Weyl Semimetal
• Phonon-induced topological insulating phases in group IV-VI semiconductors
• Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study
• Unusual Shubnikov-de Haas oscillations in BiTeCl
• Pressure dependence of the band-gap energy in BiTeI
• BiTeCl and BiTeBr: a comparative high-pressure optical study

Cited by in corpus (13)

• Negative piezoelectric response of van der Waals layered bismuth tellurohalides
• Exfoliation of single layer BiTeI flakes
• Phonon-induced renormalization of electron wave functions
• Unraveling the topology of ZrTe${}_5$ by changing temperature
• Structural dynamics in hybrid halide perovskites: Bulk Rashba splitting, spin texture, and carrier localization
• Uniaxial stress controlled anisotropic Rashba effects and carriers-based currents in BiTeI monolayer semiconductor
• Temperature dependence of the topological phase transition of BiTeI from first principles
• Topological semimetallic phase in PbO${}_2$ promoted by temperature
• Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization
• Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model
• Enhancement of Giant Rashba Splitting in BiTeI under Asymmetric Interlayer Interaction
• Anharmonicity-driven Rashba co-helical excitons break quantum efficiency limitation
• Combining graph deep learning and London dispersion interatomic potentials: A case study on pnictogen chalcohalides