Support for the UKCP consortium
Lead Research Organisation:
Durham University
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.
Organisations
People |
ORCID iD |
| Stewart Clark (Principal Investigator) |
Publications
Arh T
(2020)
Origin of Magnetic Ordering in a Structurally Perfect Quantum Kagome Antiferromagnet.
in Physical review letters
Auckett J
(2021)
Exploring the nature of the fergusonite-scheelite phase transition and ionic conductivity enhancement by Mo 6+ doping in LaNbO 4
in Journal of Materials Chemistry A
Blackmore W
(2019)
Determining the anisotropy and exchange parameters of polycrystalline spin-1 magnets
in New Journal of Physics
Clark SJ
(2017)
Self-interaction free local exchange potentials applied to metallic systems.
in Journal of physics. Condensed matter : an Institute of Physics journal
Ells AW
(2022)
Phase Transformations and Phase Segregation during Potassiation of Sn x P y Anodes.
in Chemistry of materials : a publication of the American Chemical Society
Franke K
(2018)
Magnetic phases of skyrmion-hosting GaV 4 S 8 - y Se y ( y = 0 , 2 , 4 , 8 ) probed with muon spectroscopy
in Physical Review B
Frawley T
(2017)
Elucidation of the helical spin structure of FeAs
in Physical Review B
Friedrich A
(2020)
Pressure-Induced Polymerization of Polycyclic Arene-Perfluoroarene Cocrystals: Single Crystal X-ray Diffraction Studies, Reaction Kinetics, and Design of Columnar Hydrofluorocarbons.
in Journal of the American Chemical Society
Fuller C
(2019)
Brownmillerite-Type Sr 2 ScGaO 5 Oxide Ion Conductor: Local Structure, Phase Transition, and Dynamics
in Chemistry of Materials
Guo Y
(2019)
Band Offset Models of Three-Dimensionally Bonded Semiconductors and Insulators
in The Journal of Physical Chemistry C
He C
(2018)
Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles.
in Physical review letters
Hicken T
(2020)
Magnetism and Néel skyrmion dynamics in GaV 4 S 8 - y Se y
in Physical Review Research
Hicken T
(2021)
Megahertz dynamics in skyrmion systems probed with muon-spin relaxation
in Physical Review B
Hicken T
(2022)
Energy-gap driven low-temperature magnetic and transport properties in Cr 1 / 3 M S 2 ( M = Nb, Ta)
in Physical Review B
Hollins T
(2017)
A local Fock-exchange potential in Kohn-Sham equations
in Journal of Physics: Condensed Matter
Huddart B
(2019)
Local magnetism, magnetic order and spin freezing in the 'nonmetallic metal' FeCrAs
in Journal of Physics: Condensed Matter
Huddart BM
(2021)
Intrinsic Nature of Spontaneous Magnetic Fields in Superconductors with Time-Reversal Symmetry Breaking.
in Physical review letters
Jacquet A
(2018)
Understanding Cationic Polymer Adsorption on Mineral Surfaces: Kaolinite in Cement Aggregates
in Minerals
Kaplan A
(2021)
Calculation and interpretation of classical turning surfaces in solids
in npj Computational Materials
Lancaster T
(2018)
Quantum magnetism in molecular spin ladders probed with muon-spin spectroscopy
in New Journal of Physics
Lu H
(2020)
Modelling the enthalpy change and transition temperature dependence of the metal-insulator transition in pure and doped vanadium dioxide
in Physical Chemistry Chemical Physics
Manson JL
(2018)
Implications of bond disorder in a S=1 kagome lattice.
in Scientific reports
Plekhanov E
(2018)
Many-body renormalization of forces in f -electron materials
in Physical Review B
Pozina G
(2019)
Enhancement of light emission in Bragg monolayer-thick quantum well structures.
in Scientific reports
Schoonmaker R
(2018)
Quantum mechanical tunneling in the automerization of cyclobutadiene.
in The Journal of chemical physics
Tarekegne AT
(2019)
Terahertz time-domain spectroscopy of zone-folded acoustic phonons in 4H and 6H silicon carbide.
in Optics express
Thomas I
(2017)
Exchange constants in molecule-based magnets derived from density functional methods
in Physical Review B
Warren M
(2018)
Phase transitions in silicate perovskites from first principles
in Mineralogical Magazine
Zhang Z
(2020)
Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
in Applied Physics Letters
| Description | New electronic structure methods and results applied to a wide range of materials such as semiconductors, organics, magnetic materials, Earth & planetary minerals and light emitting materials. Knowledge of the electronic electronic structure of materials is important to understand why they function the way they do and also to design and predict the properties of new functional materials. |
| Exploitation Route | Software |
| Sectors | Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Pharmaceuticals and Medical Biotechnology |
| Description | The main impact of this work is two-fold: gaining fundamental insight into the nature of technological materials using the UK's national supercomputer (Archer) and secondly the development of computer codes that enable us to perform this type of research. In particular I am an author and developer of the Castep code (see www.castep.org) which is used in this research; it uses quantum mechanics to describe the electronic properties of materials which in turn allows us to predict and understand the nature of materials. This is a general approach and Castep has been packaged up to both aid other researchers around the world and also licensed to be used in industry. |
| First Year Of Impact | 2001 |
| Sector | Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| Description | MMM Hub+ Conference |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Science conference, which is a primary training goal of the network grant. |
| Year(s) Of Engagement Activity | 2021 |
| URL | http://mmmhub.ac.uk/mmm-hub-conference-2021/ |