The A. J. Morris Group

Computational Modelling for Energy Materials


We are a computational materials modelling group in the Materials and Metallurgy Department of the University of Birmingham. We use density-functional theory and other atomistic level modelling techniques to discover new materials for energy applications.
The creation of new materials is both difficult and expensive. It is very difficult to “see” the structure of these materials over the length scales that they work and very expensive to create prototype materials to test. Whilst experimental physics can use x-rays, high energy electrons or neutrons to infer the structure of these materials, this inference is made much more robust when combined with theoretical predictions of the kinds of structures that can be formed. In a computer we use quantum mechanical calculations to simulate the results of these kinds of experiments, helping to understand materials and suggest new materials with the kind of properties desired.

Congratulations to Andrea on his successful PhD viva!

23 February 2024

Congratulations to Andrea for passing his PhD viva at the University of Birmingham. Andrea has been with the group since 2019, working on modelling quantum materials. We are so proud of him, and we wish him the best in all his future endeavours!

Congratulations to Jordan on his successful PhD viva!

19 January 2024

Congratulations to Jordan for passing his PhD viva at the University of Birmingham. Jordan has been a member of the group since 2019. We are so proud of him, and we wish him all the best in his postdoc at the University of Southampton!

Hrishit Banerjee published an article in Physical Review B

17 October 2023

Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered LixMnO2 as a function of x, the state-of-charge. We observe a crossover from coherent to incoherent behavior on delithiation as function of state-of-charge.

Full Article

Congratulations to Matt on his successful PhD viva!

15 October 2023

Sincerest congratulations to Matt for passing his PhD viva at the University of Cambridge! Matt has been an integral part of the group, developing tools we still use to this day. We are proud of his many achievements during his time with us, and we wish him all the best...