Regensburg 2025 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 37: Correlated Electrons: Poster
TT 37.54: Poster
Wednesday, March 19, 2025, 15:00–18:00, P4
Properties of the Density Matrix for Metavalent Materials — •Niklas Penner1,2, Lucia Reining1, Matteo Gatti1, and Matthias Wuttig2 — 1ETSF, LSI, CNRS, CEA/DRF/IRAMIS, Ecole Polytechnique, Institut Polytechnique de Paris, France — 2I. Institute of Physics (IA), RWTH Aachen University, Germany
In the experimental investigation of phase change materials and their unique properties, peculiarities in the bonding character were determined. A corresponding classification of these metavalent materials has so far been carried out on the basis of shared and transferred electrons. The corresponding values were determined using density functional theory (DFT) calculations. Density functional theory has become one of the most universal methods in condensed matter physics and material science to determine and investigate properties of materials. The longer-term goal of the present work is to investigate to which extent the spatial extension of the density matrix is characteristic for metavalent materials, and whether numerical calculations based on the Kohn-Sham formulation of density functional theory can capture this aspect.
Keywords: Density Functional Theory; Density Matrix; Metavalent Bonding; Bonding Character; Electron Correlation