SKM 2023 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MA: Fachverband Magnetismus
MA 7: Computational Magnetism
MA 7.7: Vortrag
Montag, 27. März 2023, 16:30–16:45, HSZ 02
Magnetic phases and stability of MPS4 — •Beatriz Costa Guedes1, Thomas Brumme2, Andrea Leon3, and Thomas Heine2 — 1Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany — 2Chair of Theoretical Chemistry, Technische Universität Dresden, Dresden, Germany — 3Physics Faculty, Pontificia Universidad Católica de Chile, Santiago,Chile
The discovery of magnetic van der Waals materials provided a new playground for studying different aspects of magnetic interactions in reduced dimensions. Some interesting materials in this regard are the transition metal phosphorous chalcogenides MPS3 and CrPS4 (M = Mn, Fe, Co, and Ni), which are semiconductors exhibiting novel magnetic properties such as an intriguing dependence of the magnetic ordering on the transition metal (M). CrPS4 is particularly interesting because it exhibits a magnetic transition from antiferromagnetic (AFM) to ferromagnetic (FM) ordering in the monolayer limit, analog to the CrI3 compound, which is, in contrast, not stable in air. In this research, we study the stability and the electronic properties of the whole MPS4 family using density functional theory with a special focus on magnetic properties. Our results reveal a rich magnetic phase diagram with a complex electronic and magnetic dependence on M. They can be semiconductors, metals, or half-metals with AFM, FM, and non-magnetic configurations. We explain this behavior by discussing the interplay among structure, magnetism, and Coulomb interaction. By comparing it with the MPS3 system, we find some keys to understanding the magnetic properties of the MPS4 family.