PhD n°1
Eligibility:
EU mobility rules apply. In principle, applicants can have any nationality and any current residence (although immigration rules apply, favoring
EU applicants). Candidates who have already been awarded a PhD degree are not eligible. In addition, candidates who have already spent more than 12 months in the France within the last 3 years are not eligible (unless as part of a procedure for obtaining refugee status under the Geneva Convention).
Objectives:
to develop a full potential spin-polarised photoelectron diffraction/ X-ray absorption computer (XAS) code within the existing MsSpec and FPMS computer packages. The MsSpec package is a spin-independent set of programs modelling different spectroscopies for atomic structure analysis. The FPMS package, developed by the UT partner is a full-potential spin-independent XAS code. The Researcher will include spin-polarization, in order to access the magnetic structure and strongly correlated systems. More precisely:
- Spin-polarised relativistic multiple scattering module for MsSpec and FPMS
- Full potential module for MsSpec (through UT secondment)
- Interface with state-of-the-art electronic structure codes (DFT, GW, …), through UU and VUA secondment.
- DMFT read-in or built-in to treat correlations (for low kinetic energies) (through UWB secondment).
- Testing against experimental data provided by UWB and PSI.
- Structure optimisation using machine-learning for the comparison between calculated and experimental spectra (based on SCIENTA secondment for the knowledge of how experimental spectra are treated) and in collaboration with Researcher11
Expected Results:
An easy-to-use open-source computer code released within the MsSpec package (WP3):
- A computer code that can exchange data easily with ab initio electronic structure codes through a common data format based on HDF5 (WP3).
- A code that can extract from experimental spectra both the atomic structure and the magnetic structure, especially in the area close to the surface (WP1, WP3).
- First experimental results on the new generation of spin-polarised photoelectron diffraction set-ups (WP1, through UWB secondment).
Planned secondment(s): 10 months
- UWB, M30-M32; (1) incorporate correlation effects through DMFT (J. Minár), (2) perform spin-
polarised photoelectron diffraction measurements (L. Nicolai). - UU, H. Herper, M12; interface with ab initio molecular electronic structure, (codes: RSPt,
Vasp+Quantum Espresso) - UT, K. Hatada, M17-M18: merger of the potential generation part of MsSpec with that of FPMS
- VUA, L. Visscher, M13; interface with ab initio molecular electronic structure (code: ADF)
- Intersectoral: SCIENTA; M20-M22: acquire knowledge on the software used in photoemission
data analysis
Enrolment in Doctoral degree(s):
Université de Rennes-1
Contact:
Didier Sébilleau
didier.sebilleau@univ-rennes1.fr