Advancing the theory of core-loss spectroscopy

Modelling investigation of spatial variation of vibrational modes

Prof RJ Nicholls

Prof JR Yates

One of the grand challenges in spectroscopy is the prediction of L and M core-edge spectra from transition and rare-earth elements. In this project we will develop new theoretical techniques 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, from batteries to catalysts. The project will involve close collaboration with experimental partners in academia and industry.

Any questions concerning the project can be addressed to Prof Rebecca Nicholls (rebecca.nicholls@materials.ox.ac.uk) and Prof Jonathan Yates (jonathan.yates@materials.ox.ac.uk).

General enquiries on how to apply can be made by e mail to graduate.studies@materials.ox.ac.uk. You must complete the standard Oxford University Application for Graduate Studies. Further information and an electronic copy of the application form can be found at https://www.ox.ac.uk/admissions/graduate/applying-to-oxford.

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