DPG Phi
Verhandlungen
Verhandlungen
DPG

Berlin 2024 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 43: Data Driven Material Science: Big Data and Workflows V

MM 43.5: Vortrag

Mittwoch, 20. März 2024, 16:45–17:00, C 243

Automated prediction of Fermi surfaces from first principles — •Nataliya Paulish1, Junfeng Qiao2, and Giovanni Pizzi1,21Paul Scherrer Institut (PSI), Villigen, Switzerland — 2École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland

Knowing the shape of the Fermi surface (FS) and the energy dispersion in its vicinity is crucial to understand the electronic properties of materials and identify materials relevant for applications. Experimental methods to measure FSs are very expensive and time-consuming, and accurate theoretical predictions would help to get deeper insights from the experimental data. Direct first-principles calculations of the FS, requiring very dense sampling in reciprocal space, are thus limited by the computational cost. To accelerate the calculations, we use interpolation with Maximally Localized Wannier Functions (MLWFs), powered by our new method that allows fully automated calculation of MLWFs [1]. We first validate the numerical approach by comparing our simulation results with literature data for de Haas-van Alphen (dHvA) oscillation frequencies and investigate the main sources of numerical errors. We then use our high-throughput setup, with our code implemented as an AiiDA [2] workflow, to create a large database of Fermi surfaces and dHvA oscillation frequencies of 3D inorganic metals, starting from high-symmetry systems.

[1] J. Qiao et al., npj Comput. Mater. 9, 208 (2023)

[2] S. P. Huber et al., Scientific Data, 7, 300 (2020)

Keywords: Fermi surfaces; Wannier functions; de Haas-van Alphen effect; AiiDA workflows; automated wannierisation

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2024 > Berlin