Seminarium "Modeling of Complex Systems"

We will also host three students talks:
1. Beniamin Łukianowski "Wavelength optimization for supercontinuum generation in photonic fiber optic cable"
2. Jan Turczynowicz "Modeling marine snow dynamics"
3. Gabriela Pawlak "Long-term use of psychedelic substances and memory consolidation mechanisms during sleep."
The seminar will be held in hybrid mode: in room 1.40 (FUW, Pasteura 5).
During the seminar the coffee and cakes are provided.
Join Zoom Meeting
https://uw-edu-pl.zoom.us/j/96378632993?pwd=MVgdPR80oKaE4pjLufb2NCtg6ql4Ax.1
Meeting ID: 963 7863 2993
Passcode: 569551

Layered MPS₃ compounds are van der Waals antiferromagnets in which magnetic order, metal–ligand hybridization, and electronic correlations jointly shape the electronic structure. In this seminar, I will present a theoretical interpretation of μ-ARPES spectra of exfoliated MnPS₃ and NiPS₃ based on DFT+U and cluster-model calculations. For MnPS₃, DFT+U provides a consistent description of the measured valence bands and their evolution across the antiferromagnetic transition, allowing the relevant spectral changes to be linked to the magnetic-state-dependent hybridization of Mn 3d and S 3p states [1] . NiPS₃, in contrast, displays an additional weakly dispersive feature near the valence-band edge that is not reproduced by DFT+U and is essentially insensitive to long-range magnetic order [2]. Cluster calculations for a NiS₆ octahedron suggest that this feature originates from local multiplet final states with mixed Ni d⁷ and ligand-hole character [3]. The comparison between MnPS₃ and NiPS₃ illustrates the crossover from an effective single-particle description of photoemission spectra to a regime where local many-body physics becomes directly visible.[1] J. Strasdas, B. Pestka, M. Rybak, et al., “Electronic Band Structure Changes across the Antiferromagnetic Phase Transition of Exfoliated MnPS₃ Flakes Probed by μ-ARPES,” Nano Letters 23, 10342–10349 (2023).[2] B. Pestka, B. Bhattacharyya, M. Rybak, et al., “Probing the Band Structure of the Strongly Correlated Antiferromagnet NiPS₃ across Its Phase Transition,” ACS Nano 19, 42737–42747 (2025).[3] M. Rybak, B. Pestka, B. Bhattacharyya, et al., “Evidence for Many-Body States in NiPS₃ Revealed by Angle-Resolved Photoelectron Spectroscopy,” arXiv:2602.03600v2 (2026).