Dresden 2026 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
HL: Fachverband Halbleiterphysik
HL 39: 2D semiconductors VII – CrSBr and related heterostructures
HL 39.10: Vortrag
Donnerstag, 12. März 2026, 12:00–12:15, POT/0081
Accurate electronic, optical, and magnetic properties of CrSBr via a tuned hybrid functional — •Daniel Hernangómez-Pérez1, María Camarasa-Gómez2, Javier Junquera3, and Ashwin Ramasubramaniam4 — 1CIC nanoGUNE BRTA, Donostia, Spain — 2Centro de Física de Materiales (CFM/MPC), Donostia, Spain — 3Universidad de Cantabria, Santander, Spain — 4University of Massachusetts Amherst, USA
CrSBr, a layered antiferromagnet, has attracted attention for its ambient stability, relatively high Néel temperature, and strong exciton-magnon coupling. While experiments have progressed rapidly, computational studies lag due to the high cost of many-body perturbation theory (MBPT). Here, we present a generalized Kohn-Sham density functional approach that accurately reproduces electronic bandstructures, optical spectra, exciton binding energies, and magnon spectra of bulk and few-layer CrSBr at much lower cost than MBPT. Using a minimal two-parameter set tuned to a few benchmarks, we achieve excellent agreement across a broad range of optoelectronic and magnetic properties.
M. Camarasa-Gómez, D. Hernangómez-Pérez, J. Junquera, A. Ramasubramanian (in preparation)
Keywords: van der Waals; excitons; magnetism; CrSBr; DFT