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Seminarium ISQI - Prof. Mirosław Werwiński

From atomic monolayers to bulk permanent magnets: calculations using density functional theory (DFT) of selected magnetic systems

Speaker: Prof. Mirosław Werwiński (Institute of Molecular Physics PAS)
Date, Time: 12.01, 15:00 - 16:00

First-principles calculations using density functional theory (DFT) allow materials to be modeled at the atomic scale and the electron structure to be determined. Infinitely periodic three-dimensional models allow the determination of intrinsic properties of materials, such as, in the case of magnetically hard materials, saturation magnetization, magnetic anisotropy constant and Curie temperature. On the other hand, breaking the periodicity of the model in the selected direction allows atomic-scale modeling of thin films up to a few nanometers (tens of atomic monolayers) thick. Layered systems modeled in this way make it possible to determine the detailed geometry of thin films, specific surface characteristics (layer-by-layer), and, in the case of heterostructures, to determine the interface parameters and its effect on the properties of the system. In addition to a general introduction, selected computational results obtained for certain solid magnetic materials and magnetic heterostructures containing iron will be presented.