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O: Fachverband Oberflächenphysik
O 37: Electronic structure theory I
O 37.3: Vortrag
Dienstag, 10. März 2026, 11:15–11:30, TRE/PHYS
Phonons in polar materials: a DFPT extension in the FLAPW method FLEUR — •Friedrich Hanrath1,2, Thomas Bornhake1,2, Gustav Bihlmayer1, Gregor Michalicek1, Daniel Wortmann1, and Stefan Blügel1,2 — 1Peter Grünberg Institut, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany — 2Institute for Theoretical Physics, RWTH Aachen University, D-52074 Aachen, Germany
Phonons play a pivotal role in determining many essential properties of solids. Using Density Functional Perturbation Theory (DFPT), a state-of-the-art approach for computing fundamental physical response properties from first principles, phonon calculations have previously been realized [1] within the full-potential linearized augmented plane-wave (FLAPW) method FLEUR [2]. In polar materials, zone-center vibrations are altered by their interaction with long-range electric fields, giving rise to the characteristic LO-TO splitting in the long-wavelength limit. In this talk, we present the extension of the DFPT framework in FLEUR to a macroscopic electric-field perturbation, enabling the calculation of high-frequency dielectric tensors and Born effective charges, quantities required to describe LO-TO splitting, and compare our results with experiments.
This work was supported by the CoE-MaX (EuroHPC Joint Undertaking, Grant 101093374) and DFG through CRC 1238 (Project C01).
[1] C.-R. Gerhorst et al., Electron. Struct. 6, 017001 (2024).
[2] D. Wortmann et al., 10.5281/zenodo.7576163; www.flapw.de
Keywords: Phonons; Dielectric properties; Density functional theory; Density functional perturbation theory; FLAPW method