Pressure effects on crystal and electronic structure of bismuth tellurohalides

Abstract

We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized through the formation of an intermediate phase, a Weyl semimetal, that leads to modification of surface state dispersions. In the topologically trivial phase, the surface states exhibit a Bychkov-Rashba type dispersion. The Weyl semimetal phase exists in a narrow pressure interval of 0.2 GPa. After the Weyl semimetal--TI transition occurs, the surface electronic structure is characterized by gapless states with linear dispersion. The peculiarities of the surface states modification under pressure depend on the band-bending effect. We have also calculated the frequencies of Raman active modes for BiTeI in the proposed high-pressure crystal phases in order to compare them with available experimental data. Unlike BiTeI, in BiTeBr and BiTeCl the topological phase transition does not occur. In BiTeBr, the crystal structure changes with pressure but the phase remains a trivial one. However, the transition appears to be possible if the low-pressure crystal structure is retained. In BiTeCl under pressure, the topological phase does not appear up to 18 GPa due to a relatively large band gap width in this compound.

References in corpus (20)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Maximally-localized generalized Wannier functions for composite energy bands
• Topological Insulators in Three Dimensions
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Emergent quantum confinement at topological insulator surfaces
• 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
• 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
• Switching spin and charge between edge states in topological insulator constrictions
• Datta-Das transistor with enhanced spin control
• Full electrical control of Charge and Spin conductance through Interferometry of Edge States in Topological Insulators
• Infrared and Raman spectroscopy measurements of a transition in the crystal structure and a closing of the energy gap of BiTeI under pressure
• Rashba split surface states in BiTeBr
• Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides

Cited by in corpus (10)

• Strongly enhanced Berry dipole at topological phase transitions in BiTeI
• Electrically Controlled Spin Injection from Giant Rashba Spin-Orbit Conductor BiTeBr
• Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides
• Temperature dependence of the topological phase transition of BiTeI from first principles
• Pressure-Induced Re-entrant transition in NbS3 Phases: Combined Raman Scattering and X-ray Diffraction Study
• Weyl node assisted conductivity switch in interfacial phase change memory with van der Waals interfaces
• Interlayer RKKY Coupling in Bulk Rashba Semiconductors under Topological Phase Transition
• 2D and 3D topological phases in BiTe$X$ compounds
• BiTeCl and BiTeBr: a comparative high-pressure optical study
• Combining graph deep learning and London dispersion interatomic potentials: A case study on pnictogen chalcohalides