Computational Modelling of Functional Materials

Introduction

This page describes some of the research carried out by Chris Patrick and collaborators.

Why computational modelling?

One of the advantages of DFT is that it can be applied to study a very wide range of materials. I began my research career studying interfaces for photovoltaics, and I maintain an interest in this area. However, my primary research focus is on permanent magnets, particularly those containing rare earth elements.

What kinds of materials?

"Functional" materials is a rather broad term which can be used to describe materials which are considered useful (or potentially useful) for specific applications. The list below describes the types of materials we are currently working on:

Rare earth magnets

These materials have fantastic magnetic properties, largely owing to the unusual chemical structure of the lanthanide elements.

Photovoltaic interfaces

In the quest to maximise the efficiency of solar cells, researchers are focusing on optimising every part of the device. This includes the contacts, i.e. the electrodes which connect the light-absorbing part of the cell to the external electric circuit. Novel designs of contacts incorporate layers of semiconductors which are extremely thin - just a few nanometres or less - and the physics of these interfaces is not well understood at present.