Dresden 2026 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 48: 2D Materials: Electronic structure, excitations, etc. II (joint session O/HL/TT)

TT 48.3: Talk

Wednesday, March 11, 2026, 11:00–11:15, TRE/MATH

Ab initio and group theory ananlysis of monolayer BiTeI — •Josep Mas-Garcia, Jorge Cervantes-Villanueva, Alejandro Molina-Sánchez, and Alberto García-Cristóbal — ICMUV - University of Valencia - Spain

Monolayer BiTeI is a prototypical polar semiconductor whose remarkable Rashba spin splitting, rooted in strong spin-orbit coupling and non-centrosymmetric structure, offers a fertile landscape for advancing two-dimensional spintronics. This work presents and ab initio and group-theoretical analysis of BiTeI. Employing fully relativistic density functional theory and GW calculations, we obtain electronic structures that serve as benchmarks for the group-theory based Hamiltonian model. Leveraging the systematic method of invariants, we construct symmetry-constrained k-p Hamiltonians near the Γ point. Our implementation of the method of invariants enables precise fitting of the Hamiltoninan eigenvalues to ab initio band dispersions for the obtention of the parameters, and yields a highly compact analytic model that reproduces Rashba splitting and symmetry-dependent features. This framework facilitates straightforward evaluation of key physical quantities, such as effective masses or spin textures, and perturbative responses including electric and magnetic fields and strain effects within a unified and transparent formalism. Moreover our methodology establishes a versatile template for the symmetry-guided modeling of nonmagnetic semiconductors with strong spin-orbit coupling.

Keywords: Method of Invariants; BiTeI; k·p Hamiltonian modeling; Rashba splitting