Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 50: Electronic structure theory II
O 50.1: Vortrag
Dienstag, 10. März 2026, 14:30–14:45, TRE/PHYS
Efficient DFPT for 2D Films in the FLAPW Code FLEUR — •Thomas Bornhake1,2, Alexander Neukirchen1, Gregor Michalicek1, Daniel Wortmann1, Gustav Bihlmayer1, and Stefan Blügel1,2 — 1Peter Grünberg Institut, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2Institute for Theoretical Physics, RWTH Aachen University, 52074 Aachen, Germany
Interest in structural instabilities, magnetism, transport, and superconductivity in 2D films is rapidly increasing, and all of these phenomena involve phonons. However, ab initio phonon calculations for films typically require large supercells, which include substantial vacuum. As a result, they become computationally expensive. In this talk, we present an efficient and unique DFPT implementation in the context of the all-electron FLAPW code FLEUR [1,2] that treats films as single slabs in a truly 2D geometry perfectly embedded in semi-infinite vacuum [3]. We outline the key features of the method, benchmark it against the commonly employed supercell approach, and show first results on how a homogeneous external electric field modifies the phonon properties.
This work was supported by the CoE-MaX (EuroHPC Joint Undertaking, Grant 101093374) and DFG through CRC 1238 (Project C01).
[1] D. Wortmann et al., 10.5281/zenodo.7576163; www.flapw.de
[2] C.-R. Gerhorst et al., Electron. Struct. 6, 017001 (2024).
[3] M. Posternak et al., Phys. Rev. B 21 5601 (1980).
Keywords: Phonons; Density Functional Theory; FLAPW