Regensburg 2025 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 85: New Methods: Theory
O 85.4: Vortrag
Donnerstag, 20. März 2025, 11:15–11:30, H25
Extension of FLAPW method FLEUR to phonon calculations of polar solids using DFPT — •Friedrich Hanrath1,2, Thomas Bornhake1,2, Gregor Michalicek1, Daniel Wortmann1, Gustav Bihlmayer1, and Stefan Blügel1,2 — 1Peter Grünberg Institut, Forschungszentrum Jülich and JARA, Jülich, Germany — 2Physics Department, RWTH Aachen University, Aachen, Germany
Phonons play a pivotal role in determining important properties of solids. In polar materials, phononic vibrations are altered by the interaction of macroscopic electric fields in the limit of long wavelengths. This gives rise to the characteristic splitting of longitudinal and transversal optical phonon frequencies. Density function perturbation theory (DFPT) is a state-of-the-art approach to calculate many essential physical properties of solids from first principles. By using an ionic displacement perturbation, it has previously been employed in order to calculate phonons in the framework of the full-potential linearized augmented plane-wave method FLEUR [1, 2]. — In this talk, this method is extended to a macroscopic homogeneous electric field perturbation allowing the calculation of static dielectric properties, Born effective charges and hence LO-TO-splitting. We present the current results for the static dielectric tensor for various semiconductors and insulators by comparing them with experimental results.
This work was supported by the CoE-MaX (EuroHPC JU, Grant No. 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).
Keywords: Phonons; Dielectric properties; Polar materials; Density functional theory; FLAPW method