I am a PhD student based in the Theory and Simulation of Materials Centre for Doctoral Training at Imperial College London, I am co-supervised by Mark alongside Dr Arash Mostofi and Dr Nicholas Bristowe at Imperial. My research involves modelling the atomic structure of Ruddlesden-Popper oxides: a class of layered perovskite materials that exhibit a rare property known as uniaxial negative thermal expansion (NTE) – that is to say that upon heating, they contract along one axis. Using first principles methods such as density functional theory (DFT) and density functional perturbation theory (DFPT) I simulate the atomic vibrations within these materials to understand the origin of this, and other, interesting properties. Although computational, my work is tied strongly with experiment, since my project was initially conceived to explain experimental observations and I strive to produce results which may be verified experimentally using crystallographic techniques.
TSM CDTDr Arash MostofiDr Nicholas Bristowe