Simulations of Fermi surfaces and de Haas van Alphen oscillation frequencies from first principles

by Nataliya Paulish (PSI/LMS)

Wednesday 23 Jul 2025, 15:00 → 16:00 Europe/Zurich

OVGA/200

The Fermi surface of a metal separates occupied from unoccupied electronic states. The electrons in its immediate vicinity are subject to low-energy excitations and determine the electronic properties at low temperatures. Knowing the shape of the Fermi surface is crucial to understand various phenomena from Pauli paramagnetic susceptibility to non-conventional superconductivity. Accurate Fermi surface simulation requires a very dense sampling of the Brillouin zone, thus, direct density functional theory calculations are limited by the computational cost. We use interpolation from a basis of spatially localized projectability disentangled Wannier functions (PDWFs) - a recently developed algorithm for automated Wannierization [1] - to efficiently compute FSs for over 7'000 inorganic metals. For each FS, we also computed de Haas-van Alphen frequencies, enabling direct comparison with experiments. The procedure is fully automated using the AiiDA workflow engine [2]. The results will be published openly on the Materials Cloud 3D crystals database [3] to provide a reference for the experimentalists and facilitate materials discovery.

[1] J. Qiao, G. Pizzi, N. Marzari, npj Comput Mater 9, 208 (2023)

[2] S. P. Huber et al., Scientific data 7, 1 (2020)

[3] S. H. et al., Materials cloud three-dimensional crystals database (mc3d), Materials Cloud Archive 38 (2022)