Full potential spin-polarised relativistic multiple scattering photoelectron diffraction/ X-Ray absorption modelling of magnetic 2D and 3D materials

PhD n°1


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).


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


Didier Sébilleau

Download the full description of this position (pdf)

PhD n°: PhD n°1
Country: France
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