Unveiling Energy Landscapes in Strongly Correlated Materials: Peierls Distortion in Vanadium Dioxide
Project ID: 2531bd1643
(You will need this ID for your application)
Research Theme: Advanced Materials
Research Area(s):
Chemistry
Materials
Physics
UCL Lead department: Chemistry
Lead Supervisor: Scott Woodley
Project Summary:
Why this research is important
Fundamental understanding of strongly correlated systems is still a major challenge even for a simple binary material such as vanadium dioxide. The knowledge of the basic mechanism will lead to the development of new simple computationally affordable simulations. With access to larger simulations, it is expected that the student will discover a way of tuning the phase transition temperature and, in turn, lead to new technological advances. Applications include a range of sensors and smart windows. Insight gain in the atomic and electronic mechanism of the phase transition will also be instrumental in the understanding of other Peierls distorted systems.
Who you will be working with
Prof Scott Woodley will be the primary supervisor and is the lead of both the Materials and Molecular Modelling Hub and the Materials Chemistry Consortium and is leading expert in the development and application of new methods in materials modelling and structure prediction. The supervisory team will include lead experts in Machine Learnt (ML) Potential techniques and Quantum Monte Carlo (QMC) techniques.
What you will be doing Initially you will employ DFT approaches to model VO2, then employ QMC techniques to generate data for training suitable ML potentials. The ML potentials will be employed to investigate the phase transition and the effect of doping.
Who we are looking for
A chemist or physicist with a strong mathematical and/or theoretical background and a good knowledge of quantum mechanics. Experience or a keen desire to learn how to (a) run material simulations on supercomputers and (b) develop new workflows including the use of writing suitable scripts and software.