Designing and exploring new quantum materials based on Fermi surface topological transitions
Lead Research Organisation:
University of Warwick
Department Name: Physics
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Publications
Magorrian S
(2022)
Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures
in 2D Materials
| Title | Improvements to Spectral Function Unfolding Code in ONETEP LS-DFT package |
| Description | As part of work in this project, we dramatically improved the capabilities of ONETEP in terms of simulated ARPES spectroscopy. The routines for Spectral Function Unfolding were re-written and accelerated many-fold (frequently over 10x faster). This has made them usable in new ways such as for taking constant energy maps across the whole Brillouin zone. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| Impact | Further papers using SFU by other groups (eg O'Regan group) |
| URL | http://www.onetep.org |
| Description | Hine (Warwick) and Betouras, Greenaway (Loughborough) |
| Organisation | Loughborough University |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | This new collaboration was the direct result of the project. My research group is able to contribute ab initio calculations which are highly useful to the Betouras group in developing models of Fermi Surface Topological transitions. We are still preparing our first joint paper on this but hope to have this submitted before the end of the grant. |
| Collaborator Contribution | Theory/Theory partnership, based around different approaches to theoretical modelling of materials. |
| Impact | Work in progress as yet. |
| Start Year | 2019 |