Advancing the theory of core-loss spectroscopy

One of the grand challenges in spectroscopy is the prediction of L and M core-edge spectra from transition and rare-earth elements.  These elements form the basis of a wide range of materials used in applications from fuel cells and catalytic converters to lithium-ion batteries.  Often the performance and degradation of these materials, and particularly the role of the transition or rare-earth element, is not well understood, limiting the operation of the materials or the rational selection of alternatives.  Core-edge spectroscopy contains a wealth of information about the local bonding environment and oxidation state of the transition or rare-earth element, but interpreting the spectra is notoriously difficult. 

In this project we will develop new theoretical techniques and tools to predict such spectra from first-principles. The methods will be implemented as efficient and highly parallel computer code, as part of the Wannier ecosystem of Open Source software (https://wannier-developers.github.io/wannier-ecosystem-registry/).  These calculations are essential to provide an atomistic interpretation of experimentally measured spectra from a wide range of energy materials.  The project is part of an ongoing project with STFC and will involve close collaboration with experimental and industrial partners at the large scale facilities (in particular at Diamond Light Source) as well as with academic partners within the CCP9 theory network.

This EPSRC-funded 3.5 year DPhil in Materials DLA studentship will provide course fees and a stipend of at least £20,780 per year (pro-rata for the final six-months).

Applicants with Home or Overseas fee status are eligible to apply. However, applicants with overseas fee status should note our ability to offer a studentship to a candidate with this fee status is restricted by the EPSRC rule that no more than 30% of students funded by a specific EPSRC DLA training grant may be of overseas fee status.