Project description
Parameter-free approach for resonant inelastic X-ray scattering spectra of phonon excitations
Heat propagation plays a crucial role in the physical properties of solids and molecules, and is therefore critical to materials and device design, particularly as devices become ever smaller and more complex. Heat, the vibration of atoms and molecules, can be thought of as a flow of particles, namely phonons – quantum ‘packets’ of vibrational energy. Electron-phonon interaction is ubiquitous and the strength of electron-phonon coupling (EPC) plays an essential role in a plethora of properties and phenomena. With the support of the Marie Skłodowska-Curie Actions programme, the RENOIR project aims to develop a new approach to calculate and predict resonant inelastic X-ray scattering spectra for phonon excitations, a promising technique for revealing EPC. RENOIR’s novel parameter-free methodology will focus first on high-temperature superconducting materials and heterostructures.
Objective
The electron-phonon interaction is ubiquitous in many-particle physics and chemistry. The strength of the electron-phonon coupling (EPC) determines countless physical properties and phenomena. Notably, it gives rise to conventional superconductivity and plays a key role in high-temperature superconductivity. The main goal of RENOIR is to accurately determine the EPC strength in materials that are relevant for technological applications, providing crucial insights into the behaviour of excitons and phonon-driven phenomena. Resonant inelastic x-ray scattering (RIXS) spectroscopy holds the promise to access phonon excitations with a remarkable high-resolution, thanks to the significant technical advancements achieved in recent years, providing momentum dependence and bulk sensitivity. However, the interpretation of measured signatures remains challenging since different excitations are coupled through interactions. Indeed, although RIXS is used to measure EPC, it primarily reveals exciton-phonon coupling, due to the interaction with a core hole. So far, theoretical approaches mainly rely on oversimplified models that use adjustable parameters to fit experimental results, limiting their applicability. RENOIR aims to convert this challenge into the opportunity to realise the great potential of RIXS to determine EPC in quantum materials. RENOIR will develop a novel parameter-free methodology to calculate RIXS spectra, combining accurate and reliable approaches, such as the Bethe-Salpeter Equation within Green’s functions theory for excitons, and Density Functional Perturbation Theory for phonons. As a primary application, RENOIR will focus on high-temperature superconducting materials and heterostructures, celebrated for their transformative power in electronics and energy applications. Moreover, the resulting software will be made freely available to a very wide community, opening the way for understanding and predicting RIXS measurements of EPC in many other materials.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.
- natural sciencescomputer and information sciencessoftware
- natural sciencesphysical sciencesatomic physics
- natural sciencesphysical scienceselectromagnetism and electronicssuperconductivity
- natural sciencesphysical sciencesopticsspectroscopy
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Keywords
Programme(s)
- HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme
Funding Scheme
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European FellowshipsCoordinator
20122 Milano
Italy