Dresden 2026 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 7: Surface Magnetism and Topological Insulators (joint session MA/TT)

TT 7.4: Vortrag

Montag, 9. März 2026, 10:15–10:30, POT/0351

Theoretical Investigation of Intrinsically Patterned 2D Transition Metal Halides: Defects, Structure, and Magnetic Phenomena — •Neeta Bisht¹, Andreas Görling¹, Feifei Xiang², Binbin Da², Mohammad Sajjan², Sabine Maier², and Christian Neiß¹ — ¹Lehrstuhl für Theoretische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg,
Egerlandstraße 3, 91058 Erlangen
— ²Department of Physics, Friedrich-Alexander-Universität Erlangen-Nürnberg, 91058 Erlangen

In the quest for complex structured functional materials, defect engineering and patterning in two-dimensional (2D) systems are critical for tuning material properties and enabling new functionalities. Herein, we report on intrinsically patterned 2D transition metal dihalides (TMDs) on a gold surface, featuring periodic halogen vacancies in the upper and bottom halide layers that result in alternating coordination of the transition metal atoms throughout the film.

We explore the formation pathways leading to periodic halogen vacancies and their role in modifying the electronic and magnetic structure of TMDs. Our calculations also explores the possibility of non-collinear magnetic textures through the magnetic anisotropy calculations. The excellent match between the experimental findings and the DFT calculations, confirms the intrinsic vacancy lattice. By coupling our theoretical results with experimental observations, we provide a comprehensive framework for understanding the structure formation and magnetic properties of 2D materials.

Keywords: TMD; DFT; STM; 2D; VASP