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MM: Fachverband Metall- und Materialphysik
MM 12: Poster I
MM 12.27: Poster
Montag, 27. März 2023, 18:15–20:00, P2/OG1+2
High-throughput calculations for property maps of solids — •Daniela Ivanova1, Daniel Wortmann1, Stefan Blügel1, Matthias Wuttig2, and Carl-Friedrich Schön2 — 1Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich, Germany — 2Department of Physics, RWTH Aachen University, Aachen, Germany
Over the last two decades, high-throughput computations have become a vital pillar of the scientific research and development process in the field of computational science. In order to forecast material properties for larger sets of atomic configurations, Density Functional Theory (DFT) has been employed as an automated, robust, and highly-predictive first-principles approach. In this work, the DFT code Quantum ESPRESSO is deployed through the open source Automated Inter-active Infrastructure and Database for Computational Science AiiDA framework. Aside from the existence of (1) covalent, (2) metallic, and (3) ionic bonding, as well as the two weaker forms of (4) hydrogen and (5) van der Waals bonding, compelling evidence has recently been found for another bonding mechanism in solids such as crystalline chalcogenides, termed as (6) 'metavalent bonding'. Effective mass calculations promise essential data for mapping distinctions between the bonding mechanisms along the materials data set chosen for high-throughput computing.