Regensburg 2019 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 38: Methods in Computational Materials Modelling (methodological aspects, numerics)
MM 38.2: Talk
Thursday, April 4, 2019, 15:15–15:30, H44
The Effect of the Hydrostatic Pressure on the Topology of the Electronic Charge Density of YbB6 — •Niloofar Hadaeghi1,2, Javad Nematollahi1, Saeid Jalali Asadabadi1, and Hongbin Zhang2 — 1Department of Physics, Faculty of Sciences, University of Isfahan, Isfahan, Iran — 2Institute of Materials Science, Technische Universität Darmstadt, Darmstadt, Germany
Several rare-earth based hexaborides have been proposed to be strongly correlated topological Kondo insulators. In this work, the topology of the electronic charge density (TECD) for YbB6 compound and its changes at finite pressure is investigated using density functional theory and quantum theory of the atoms in molecules, to search for possible transition in the topology of charge densities. The calculations were performed using the WIEN2k and CRITIC2 codes, within the GGA+U (U=7 eV) approximation with spin-orbit coupling. It is observed that no topological transition occurs in the charge density of YbB6 when applying pressure, and no quasi-atom exists. Detailed analysis on the number of various types of critical points has been carried out, and the Morse relation is satisfied at both zero and finite pressures.