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O: Fachverband Oberflächenphysik

O 64: Focus Session Atomic Scale Investigation of Magnetic 2D Materials

O 64.6: Vortrag

Mittwoch, 19. März 2025, 17:15–17:30, H2

Engineering the electronic and magnetic properties of MPS₃ (M=Fe, Ni, Co, Mn) materials through alkali metal doping — Jonah Nitschke¹, •Preeti Bhumla², Till Willershausen¹, Patrick Merisescu³, Lasse Sternemann¹, Valentin Mischke¹, Michele Capra¹, Mira Arndt¹, David Janas¹, Giovanni Zamborlini⁴, Silvana Botti², and Mirko Cinchetti¹ — ¹TU Dortmund — ²Research Center Future Energy Materials and Systems, ICAMS, Ruhr University Bochum — ³University of Bath — ⁴Universität Graz

Transition metal phosphorus trichalcogenides, MPX₃ (where M represents a transition metal and X represents a chalcogen), have emerged as promising candidates for exploring two-dimensional (2D) magnetism. In this study, we focus particularly on MPS₃ (M = Fe, Ni, Co, Mn) materials, both above and below the Néel temperature TN. We investigate the electronic and magnetic properties of these materials using micrometer-scale angle-resolved photoelectron spectroscopy (ARPES) and density functional theory (DFT+U) calculations. We observe an increase in the band gaps and shifts in the M d and S p states below TN in the antiferromagnetic (AFM) phase. The density of states reveals the orbital character of the observed bands, and the strong hybridization between the M d and S p orbitals suggests that the superexchange mechanism, in which the S atom mediates the magnetic interaction between neighboring M ions, is relevant for these materials. Further, we examine the effect of alkali metal doping on the magnetic properties of these transition metal phosphorus trichalcogenides.

Keywords: Transition Metal Phosphorus Trichalcogenide; Angle-resolved photoemission spectroscopy; Density functional theory; Magnetism; Neel temperature