Towards second-principles simulation of surface plasmon polaritons
(2025)
Files
Thesis_AlexandreCloots_v11.pdf
Open Access - Adobe PDF
- 35.88 MB
Details
- Authors
- Supervisors
- Abstract
- This thesis explores new simulation methods to describe surface-plasmon polaritons (SPPs). These are electromagnetic waves that propagate along metal-dielectric interfaces, with important applications in sensing, energy, and nanotechnology. We explore the response functions of SPPs in single-slab, double-slab, and two-different-slab systems using the jellium model. Thanks to a comparison with classical models, our study reveals how quantum effects influence the resonance frequencies of these modes. It also details the spatial description of the different SPP modes and unveils how their coupling occurs in two-different-slab systems. These findings provide new insights into the behavior of SPPs, especially in complex nanostructures. Subsequently, the jellium model is used to explore new second-principles (2ndP) schemes aiming at predicting the SPP excitations of large slabs. The simulation at a quantum level of a system of this size is a challenge as first-principles (1stP) computation scales badly with the number of atoms. The 2ndP methods try to circumvent this issue while still accounting for the quantum effects. The idea of the present implementation is to combine the 1stP surface and bulk responses of small systems to extrapolate the SPP dispersion of large slabs. The first dispersion curve of the SPP mode of an 8.4 nm wide jellium equivalent of a Na slab is presented using this method, showing promising results.
- Affiliations
Citations
Cloots, A. (2025). Towards second-principles simulation of surface plasmon polaritons.