Regensburg 2025 – scientific programme
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O: Fachverband Oberflächenphysik
O 92: Electronic Structure Theory
O 92.8: Talk
Thursday, March 20, 2025, 16:45–17:00, H25
Efficient Phonon Dispersions of 2D Films by Extension of DFPT in FLAPW Method FLEUR to Film Geometry. — •Thomas Bornhake1,2, Alexander Neukirchen1,2, 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 are crucial in 2D materials, governing a range of physical properties and phenomena, e.g. from dynamical stability to spin-flip scattering. Thus, an efficient method for calculating phonons under arbitrary excitations is inevitable. Typically, phonons of film systems are calculated from ab initio using supercells that separate the film from periodic images by computationally costly empty space. Recently, we have succeeded in calculating the phonon dispersion using the state of the art density functional perturbation theory (DFPT) in the all-electron full-potential linearized augmented planewave (FLAPW) method FLEUR [1,2]. In this talk we present our extension to a truly 2D treatment of films embedded in semi-infinite vacuum [3]. We discuss some details of the implementation and compare results with respect to accuracy and efficiency to the repeated slab approaches.
This work was supported by 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).
[3] H. Krakauer et al., Phys. Rev. B 19, 1706 (1979).
Keywords: Phonons; Density Functional Theory; FLAPW