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O: Fachverband Oberflächenphysik
O 96: Plasmonics and nanooptics: Fabrication, characterization and applications
O 96.8: Talk
Friday, March 13, 2026, 11:15–11:30, HSZ/0403
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 — 2Universität 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]. So far, PhP studies have been mostly focused on a few canonical materials, and the trends in the material space that influence the emergence and properties of PhPs remain largely unexplored. To consider the suitability of various polar crystals for the formation of PhPs, we compute the infrared permittivity functions [2] of 3,000 materials in the JARVIS-DFT database [3]. We then categorize these compounds by their normalized light-matter coupling strength and Reststrahlen band width, whereby we also decompose these in terms of individual phonon mode contributions. A broad range of materials emerges with comparable or better properties than those of typically studied PhP compounds. Using orthorhombic PbO, monoclinic TiO2, and trigonal CdCN2 as representative examples, we validate our approach and discuss the PhP property trends that allow to identify and design promising PhP candidates.
[1] E. Galiffi et al., Nat. Rev. Mater. 9, 9 (2024).
[2] X. Gonze and C. Lee, Phys. Rev. B 55, 16 (1997).
[3] K. Choudhary et al., npj Comput. Mater. 6, 1 (2020).
Keywords: Permittivity Function; Phonon Polaritons; High-throughput; Light-matter coupling