Seminarium "Modeling of Complex Systems"

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. In order to shed light on the intriguing phenomena of 2D magnetism, we present theoretical investigations in the framework of the density functional theory (DFT) of the structural, electronic and optical properties of the layered material such as MnPS3, NiPS3 as well as a mixed systems MnxNi1-xPS3. These materials are important examples from the large family of transition metal phosphorus trisulfide (MPS3). We also discuss the influence of the substrate (graphene layer) on the properties of NiPS3 material. In this seminar we will answer important questions concerning 2D magnetic materials, such as: Can we probe the magnetic properties optically at the nanolevel scale?Is there a difference between 3D and 2D magnetism?Does the graphene layer affect NiPS3 properties?How to obtain ferromagnetic semiconductor from the antifferomagnetic material?