3 papers
cond-mat.mtrl-sci2024
Effect of Hubbard U corrections on the electronic and magnetic properties of 2D materials: A high-throughput study
Sahar Pakdel, Thomas Olsen, Kristian S. Thygesen
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. S…
cond-mat.mtrl-sci2023
Enhancing metallicity and basal plane reactivity of 2D materials via self-intercalation
Stefano Americo, Sahar Pakdel, Kristian Sommer Thygesen
Intercalation (ic) of metal atoms into the van der Waals (vdW) gap of layered materials constitutes a facile strategy to create new materials whose properties can be tuned via the…
cond-mat.mtrl-sci2023
Emergent properties of van der Waals bilayers revealed by computational stacking
Sahar Pakdel, Asbjørn Rasmussen, Alireza Taghizadeh +3
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments b…