Regensburg 2025 – scientific programme
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O: Fachverband Oberflächenphysik
O 96: Plasmonics and Nanooptics: Light-Matter Interaction, Spectroscopy II
O 96.8: Talk
Friday, March 21, 2025, 12:15–12:30, H4
High-Throughput Phonon Polariton Materials Discovery from First Principles — •Elena Gelzinyte1, Giulia Carini1, Niclas S. Mueller1, Martin Wolf1, Karsten Reuter1, Johannes T. Margraf2, Alexander Paarmann1, and Christian Carbogno1 — 1Fritz-Haber-Institut der MPG, Berlin — 2University of Bayreuth
Phonon Polaritons (PhPs), quasi-particles that arise from strong coupling between infrared photons and optical lattice vibrations, are promising in nanophotonic applications for highly directional and confined light propagation with low optical loss [1]. However, little is still known about the trends in material space that drive the emergence and characteristics of PhPs. To describe these trends, we compute the permittivity function [2] as the basis for describing PhP dispersion. We employ Kubo’s linear-response theory, where the harmonic and anharmonic phonon properties as well as Born effective charges are used to model the involved couplings. This approach is validated on materials with well-characterised PhP behaviour, such as h-BN, MoO3 and β-Ga2O3, and then applied to 5,000 materials from the JARVIS database [3]. By analysing the trends emerging from these data, we identify qualitative metrics that capture the material’s ability to support PhPs. Finally, we highlight some examples and outliers of this high-throughput screening process.
[1] E. Galiffi et al., Nat. Rev. Mater. 9, 9 (2024).
[2] M. Born & K. Huang, Dynamical Theory of Crystal Lattices (1954).
[3] K. Choudhary et al., npj Comput. Mater. 6, 1 (2020).
Keywords: Permittivity Function; Phonon Polaritons; High-throughput; Light-matter coupling