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.

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...

Annalena Genreith-Schriever and Hrishit Banerjee published an article in Joule

19 July 2023

Ni-rich lithium-ion cathode materials achieve both high voltages and capacities but are prone to structural instabilities and oxygen loss. The origin of the instability lies in the pronounced oxidation of O during delithiation: for LiNiO2, NiO2, and the rock salt NiO, density functional theory and dynamical mean-field theory calculations based...

Welcome Dr Chandan Kumar Singh

22 May 2023

A warm welcome to Dr Chandan Kumar Singh, a post-doctoral research fellow whose research focuses on studying correlated disorders and their impact on complex magnetic structures in various quantum materials.