Regensburg 2025 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 31: Data-driven Materials Science: Big Data and Worksflows
MM 31.9: Vortrag
Donnerstag, 20. März 2025, 17:15–17:30, H10
Databases of Fermi surfaces and de Haas-van Alphen oscillation frequencies from first principles simulations — •Nataliya Paulish1, Junfeng Qiao2, and Giovanni Pizzi1 — 1PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland — 2Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
The Fermi surface (FS) of a metal separates occupied from unoccupied electronic states. Knowing its shape is crucial to understanding the electronic properties of the material. Accurate simulation of the FS requires a very dense sampling of the Brillouin zone, and thus direct density functional theory (DFT) calculations are limited by their computational cost. To overcome this difficulty, we use interpolation from a basis of spatially localized projectability disentangled Wannier functions (PDWFs) - a recently developed algorithm for automated Wannierization [1]. Using this algorithm, FSs were generated for over 7'000 inorganic metals. We also computed de Haas-van Alphen frequencies associated with each FS, enabling direct comparison of our simulations with experiments. The procedure is fully automated using the AiiDA workflow engine [2]. Our database will be published openly online and browsable on the Materials Cloud MC3D section (https://mc3d.materialscloud.org).
[1] J. Qiao, G. Pizzi, N. Marzari, npj Comput Mater 9, 208 (2023)
[2] S. P. Huber et al., Scientific data 7, 1 (2020)
Keywords: Fermi surfaces; de Haas-van Alphen frequencies; Wannier functions; AiiDA workflows; automated wannierization