About the Project
Electrons move in solids in a fashion dictated by the laws of quantum mechanics, so that everyday observations, such as the colour of a crystalline material, cannot be predicted or explained without grasping the wave like nature of the electrons involved. However, the wave functions of electrons cannot easily be seen directly, and it is a key role of computational science to provide much of the detail.
Using computers to solve from first principles the equations that govern the interactions between, for example, the light and matter, is not trivial and requires the use of both sophisticated algorithms and lots of time on parallel computing systems.
It is of course crucial that the quantum-mechanical modelling is directly relevant to observations in experiment, both quantitatively and qualitatively, but this is an extremely challenging problem. A key example is the case of colour centres in diamond (microscopic, nano-scale defects that give the diamonds colour). For example, the “NV” centre can be electrically charged, has a variety of magnetic properties, and is at the heart of diamond in quantum-computing, colour-centre lasers and single-photon sources used in quantum-encryption. The optical and magnetic properties of this colour centre depend upon the electrons in a complicated, many-body way. In the PhD project, defects, such as NV, are to be modelled using the in-house developed density-functional-theory software, with key objectives in both determining the origins of observed phenomena from experiment, and making predictions of which arrangements of atoms and electrons will provide those properties sought after for a wide range of scientific and technological reasons.
The PhD project, as part of the Diamond Science and Technology Centre for Doctoral Training, is to be conducted in Newcastle University, but in the first year, as part of the MSc year, you will gain experimental experience in two mini-projects in Physics in Warwick University and in the Strathclyde Institute of Photonics. Through these contacts both an appreciation of the challenges in obtaining the experimental data and of the unresolved colour-centre structures will be built, and these links will be maintained to ensure that the modelling and experiment continue to inform one another.
The project supervision will be led by Jon Goss (Senior Lecturer in Physics and Electronic Engineering), who has been working and publishing in the field of QM-modelling of condensed matter problems for 22 years, and co-supervised by Patrick Briddon (Professor of Computational Physics), who has developed the research software at the heart of the research activity. Both supervisors are in the
Materials Modelling Group, which lies within the Emerging Technologies and Materials division of the School of Electrical and Electronic Engineering in Newcastle University. The Materials Modelling Group is made up from three academic staff and currently 9 post-graduate and doctoral researchers at various stages.
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