New Emergent Quantum States of Matter at High Pressure
Lead Research Organisation:
King's College London
Department Name: Physics
Abstract
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Organisations
Publications
Acharya S
(2021)
Electronic Structure Correspondence of Singlet-Triplet Scale Separation in Strained Sr2RuO4
in Applied Sciences
Acharya S
(2018)
Metal-Insulator Transition in Copper Oxides Induced by Apex Displacements
in Physical Review X
Banerjee D
(2022)
Pressure-induced electronic transitions in samarium monochalcogenides
in Physical Review B
Fertitta E
(2021)
Study of disorder in pulsed laser deposited double perovskite oxides by first-principle structure prediction
in npj Computational Materials
Finnegan S
(2022)
High-pressure structure of praseodymium revisited: In search of a uniform structural phase sequence for the lanthanide elements
in Physical Review B
Finnegan S
(2020)
High-pressure structural systematics in samarium up to 222 GPa
in Physical Review B
Finnegan S
(2021)
High-pressure structural systematics in neodymium up to 302 GPa
in Physical Review B
Jamet F
(2022)
Disentangling the role of bond lengths and orbital symmetries in controlling T c of optimally doped YBa 2 Cu 3 O 7
in Physical Review Research
Lee H
(2022)
Many-Body Study of Iron(III)-Bound Human Serum Transferrin
in The Journal of Physical Chemistry Letters
Lee H
(2021)
Ultrafast Electron Dynamics in Magnetic Thin Films
Lee H
(2021)
Ultrafast Electron Dynamics in Magnetic Thin Films
in Applied Sciences
Lee H
(2019)
The Mott to Kondo transition in diluted Kondo superlattices
in Communications Physics
Linscott EB
(2020)
ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory.
in Journal of chemical theory and computation
Lupo C
(2021)
Publisher Correction: Maximally localized dynamical quantum embedding for solving many-body correlated systems
in Nature Computational Science
Lupo C
(2019)
Nanoscopic time crystal obtained by nonergodic spin dynamics
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 |