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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.
 
Description By controlling the environment and interactions of layers in a 2D material, we can find and manipulate new quantum phases. Layers of two-dimensional materials stacked with a slight "twist" creates a long-range "moiré pattern." The moiré pattern can systematically vary the geometrical and electronic properties of a material over long lengthscales. In the Warwick section of this grant, we have developed machine-learned interatomic potentials using the MACE package that are capable of representing interactions in a family of 2D transition metal dichalcogenides and post-transition-metal chalcogenides. This was realised in two key publications, Magorrian et al, Phys Rev Mater (2025) and Siddiqui and Hine, npj Computational Materials (2024).
Exploitation Route With the use of MLIPs for 2D materials becoming more widespread, there are many possible directions which could be pursued: one exciting prospect would be to build a "Foundation Model" for 2D materials, extending the capabilities of the successful MACE-MP0 models to be able to handle interlayer interactions in 2D.
Sectors Digital/Communication/Information Technologies (including Software)

Electronics

Energy

Manufacturing

including Industrial Biotechology
 
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
 
Title ONETEP linear-scaling DFT code 
Description Linear-scaling density-functional theory code for understanding and predicting the properties of materials from first-principles quantum mechanics. 
Type Of Technology Software 
Year Produced 2024 
Open Source License? Yes  
Impact ONETEP is continually developed and new, updated versions are released on an annual basis. The developments associated with this grant were released during the period of the grant, between 2020 and 2025. It is one of the leading codes of its kind in the world and unique in being sold commercially: in 2004 it was adopted by Accelrys (now Dassault Systemes BIOVIA), a leading scientific software company, and has been one of the flagship products within the Materials Studio suite of software since 2008. An inexpensive academic license is also available worldwide direct from Cambridge Enterprise Ltd. Total revenue from ONETEP to date exceeds £3M from over 200 organisations worldwide. The current projects have added extensive new functionality in the area of theoretical spectroscopy, leading to the ability to describe the angle resolved photoemission spectrum of systems such as 2D material heterostructures, and much more accurate treatments of spin-polarised systems. 
URL http://www.onetep.org