Seminarium "Modeling of Complex Systems"

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Atomically thin, magnetic materials have recently gained a lot of attention in the field of two-dimensional (2D) materials. Single magnetic layers with critical temperature above room-temperature are extremely attractive for fundamental studies and could potentially be the basis for a new class of information storage. However, probing the magnetic order of the 2D systems by conventional magnetic experimental setups is very challenging. On the other hand, it is well known that even in the single layer limit, semiconducting two-dimensional materials strongly absorb light. Therefore, optical spectroscopy is a good methodfor their characterization. In order to shed light on the intriguing phenomena of 2D magnetism, I will present theoretical investigations in the framework of the density functional theory (DFT) of the structural, electronic and optical properties of the layered materials from the large family of transition metal phosphorus trisulfides (MPS3). In particular, I will focus on excitonic properties of MnPS3 and I will compare the results for the bulk and monolayer system. The magnetic properties of alloy system Ni0.75Cr0.25PS3 and bilayer heterostructure NiPS3/FePS3 will be discussed. Finally, the impact of the intralayer and interlayer magnetism on the electronic structure for particular systems will be highlighted.