Title:	Meta material modeling
DNr:	SNIC 2022/5-29
Project Type:	SNIC Medium Compute
Principal Investigator:	Jerker Delsing <Jerker.Delsing@ltu.se>
Affiliation:	Luleå tekniska universitet
Duration:	2022-03-01 – 2023-03-01
Classification:	10304
Homepage:	http://www.compact.nu
Keywords:

Abstract

In the Electronics production group, EISLAB-SRT at Luleå Tekniska Universitet (LTU), we have recently developed a fully additive methodology for fabrication of metamaterial devices. The use of first-principles density functional theory calculations in designing our experiments greatly contributed to our success in developing this fabrication methodology. Metamaterials are materials engineered to possess properties do not present in naturally occurring materials. The unusual properties of metamaterials result from their unit cells being much smaller than a wavelength of light, resulting in a space-averaged macroscopic dielectric response. Conversely, where the wavelength of light is comparable with the dimensions of the repeating unit cell, the light experiences geometric details and plasmon-polariton modes are excited. Surface plasmon polaritons (SPPs) are confined surface electromagnetic waves propagating along the interface between metals and dielectrics in metamaterials. SPPs are the best candidates for manipulating light on a nanoscale and developing of new subwavelength metamaterial devices. Furthermore, the capability to control SPPs dynamics is crucial for improving the performance of many optical metamaterial devices. However, understanding of quantum dynamics of SPPs, which are indispensable to control SPPs dynamics, is not well established. The most plausible method to investigate the quantum dynamics of SPPs will be a simulation of an ultrafast quantum dynamics of SPPs in metamaterials. Under photoexcitation by ultrashort pulsed laser metamaterials exhibits various intriguing ultrafast phenomena such as exciton-SPPs coupling, solitons propagation, hot carrier generation, etc. The detailed study of these phenomena could pave the way to establishing systematic strategies to control the dynamics of SPPs. The proposed project aims to use the First Principles Calculations, both in time-dependent and time-independent modes, to study the dynamics of SPPs in metamaterials. In the proposed project, First Principles Calculations will be developed and utilized in order to understand the ultrafast quantum dynamics of SPPs in metamaterials upon ultrafast pulsed laser irradiation, with the ultimate goal to predict a systematic strategy to control dynamic of SPPs in metamaterials. At the first stage of the project, the ground state electronic structure of metamaterials including electronic structure, band structure, and charge density will be study within the First-Principles Density-Functional Theory (DFT) formalism. In the second phase of the project, photo-excitation process occurring in metamaterials upon ultrafast pulsed LASER irradiation will be study with Time Dependent DFT (TDDFT) formalism. A full dynamical non-equilibrium description of a combined electronic-ionic system will be study by using Real-Time TDDFT (RT-TDDFT) approach. The real-time propagation of electronic states based on time reversal symmetry implemented in OCTOPUS package will be used for TDDFT calculation. These calculations will initially be used to study the ultrafast quantum dynamics of SPPs instantaneous after ultrashort pulsed LASER photoexcitation. This will enable us to access both the ground state electronic structure as well as routes to explore beyond the adiabatic approximation and study the excited states.