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O: Fachverband Oberflächenphysik
O 2: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods I
O 2.8: Vortrag
Montag, 18. März 2024, 12:15–12:30, HE 101
Phonons in FLEUR employing Density Functional Perturbation Theory: Towards 2D — •Thomas Bornhake1,2, Alexander Neukirchen1,2, Gregor Michalicek1, Daniel Wortmann1, Gustav Bihlmayer1, and Stefan Blügel1,2 — 1Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich GmbH and JARA, 52425 Jülich, Germany — 2RWTH Aachen University, 52062 Aachen, Germany
Phonons are important excitations in solids. The investigation of phonon properties by density functional theory of magnetic systems is underrepresented in the literature. Recently, we completed successfully the implementation of the phonon dispersion using the density functional perturbation (DFPT) method in the all-electron full-potential linearized augmented plane-wave (FLAPW) method FLEUR [1,2]. In this talk, we present recent advancements for phonon calculations within FLEUR. We discuss calculations in magnetic bulk systems and compare these to phonon dispersions obtained with the finite displacement method for which the FLEUR code has been combined with the phonopy tool [3]. Motivated by the physics of 2D materials, we extended our methodology to 2D films in semi-infinite vacuum [4].
This work was supported by the Center of Excellence MaX (H2020-
INFRAEDI-2018-1 767, Grant No. 824143)
[1] D. Wortmann et al., 10.5281/ZENODO.7891361; www.flapw.de
[2] C.-R. Gerhorst et al., arXiv:2309.14799v2 (2023).
[3] http://www.phonopy.github.io/phonopy/
[4] H. Krakauer et al., Phys. Rev. B 19, 1706 (1979)
Keywords: Phonons; Density Functional Theory; Linearized Augmented Planewave Method