New Emergent Quantum States of Matter at High Pressure
Lead Research Organisation:
King's College London
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
Publications
McMahon M
(2022)
New structural systematics in the lanthanide elements at high pressure
in Bulletin of Materials Science
McHardy J
(2023)
On the creation of thermal equations of state for use in Dioptas
in High Pressure Research
Linscott EB
(2020)
ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory.
in Journal of chemical theory and computation
Kowalski N
(2021)
Oxygen hole content, charge-transfer gap, covalency, and cuprate superconductivity.
in Proceedings of the National Academy of Sciences of the United States of America
Banerjee D
(2021)
Pressure induced electronic transitions in Samarium monochalcogenides
Banerjee D
(2022)
Pressure-induced electronic transitions in samarium monochalcogenides
in Physical Review B
| Description | We have now developed the method outined in the proposal to calculate forces within DFT+DMFT, and are able to relax structures under high pressure where correlations effects are large. |
| Exploitation Route | The formalism has been implemented in the UK CASTEP software. We will apply for further funding to finalize the integration such that the UK community can exploit this new advance (quite unique in the world and provides an edge to the UK). |
| Sectors | Electronics Energy |
| Title | Example input and output files for transferrin calculations |
| Description | Example input and output files for transferrin calculations |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | https://figshare.com/articles/dataset/Example_input_and_output_files_for_transferrin_calculations/19... |
| Title | Input files and results |
| Description | This is the dataset of the manuscript: "Many body study of iron(III) bound human serum transferrin" |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | https://figshare.com/articles/dataset/Input_files_and_results/19161926 |
| Description | CdSe_Zhang2017.py is a python file that reproduces the results obtained by Zhang et al in:https://doi.org/10.1007/s12274-017-1814-xray_trace.py is a simple example of a ray tracing calculation using the pvtrace module availble at:https://github.com/danieljfarrell/pvtrace |
| Type Of Technology | Software |
| Year Produced | 2021 |
| Open Source License? | Yes |
| URL | https://figshare.com/articles/software/Tar_file_of_code_and_examples/16720306 |