Abstract
BiTeI crystals possess many unique pressure-induced electronic properties; however, high-pressure conditions limit their practical applications to some extent. We conducted crystal structure prediction from 3000 structures to determine several structures with high thermodynamic stability. By studying the topological invariants, we found one strong topological insulator with inversion symmetry and one weak topological insulator. Spin splitting was found in two structures, and their spin texture was analyzed by effective SOC Hamiltonian and symmetry. Our study showed that some structures are not only topologically nontrivial but can also simultaneously possess Rashba-type spin splitting with a band gap of up to 860 meV.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.