Support for the UKCP consortium
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
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
Baker J
(2019)
First-principles soft-mode lattice dynamics of PbZr 0.5 Ti 0.5 O 3 and shortcomings of the virtual crystal approximation
in Physical Review B
Baker J
(2020)
Polar Morphologies from First Principles: PbTiO 3 Films on SrTiO 3 Substrates and the p(2×?) Surface Reconstruction
in Advanced Theory and Simulations
Baker J
(2020)
The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO 3 perovskites
in Electronic Structure
Baker JS
(2021)
Origin of Ferroelectric Domain Wall Alignment with Surface Trenches in Ultrathin Films.
in Physical review letters
Bowler D
(2019)
Highly accurate local basis sets for large-scale DFT calculations in conquest
in Japanese Journal of Applied Physics
Brázdová V
(2017)
Exact location of dopants below the Si(001):H surface from scanning tunneling microscopy and density functional theory
in Physical Review B
Hart M
(2017)
Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes
in Angewandte Chemie
Hart M
(2017)
Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes.
in Angewandte Chemie (International ed. in English)
Kirkham C
(2017)
Subatomic electronic feature from dynamic motion of Si dimer defects in Bi nanolines on Si(001)
in Physical Review B
Kumarasinghe C
(2020)
DFT study of undoped and As-doped Si nanowires approaching the bulk limit.
in Journal of physics. Condensed matter : an Institute of Physics journal
Longobardi M
(2017)
Electronic coupling between Bi nanolines and the Si(001) substrate: An experimental and theoretical study
in Physical Review B
Murata K
(2017)
Atomic layer doping of Mn magnetic impurities from surface chains at a Ge/Si hetero-interface.
in Nanoscale
Nakata A
(2020)
Large scale and linear scaling DFT with the CONQUEST code.
in The Journal of chemical physics
O'Rourke C
(2018)
Structural properties of silicon-germanium and germanium-silicon core-shell nanowires.
in Journal of physics. Condensed matter : an Institute of Physics journal
Shenton J
(2019)
Influence of crystal structure on charge carrier effective masses in BiFeO 3
in Physical Review B
Shenton JK
(2017)
Effects of the Hubbard U on density functional-based predictions of BiFeO3 properties.
in Journal of physics. Condensed matter : an Institute of Physics journal
Smith RL
(2017)
Alane adsorption and dissociation on the Si(0 0 1) surface.
in Journal of physics. Condensed matter : an Institute of Physics journal
Villarreal R
(2019)
Towards surface diffusion potential mapping on atomic length scale
in Journal of Applied Physics
| Description | The key findings of this work is recorded against grant ref EP/P022561/1 |
| Exploitation Route | See grant ref EP/P022561/1 |
| Sectors | Energy,Environment,Manufacturing, including Industrial Biotechology |
| Description | The impact of this work is recorded against grant ref EP/P022561/1 |
| First Year Of Impact | 2021 |
| Sector | Energy,Environment,Manufacturing, including Industrial Biotechology |
| Impact Types | Economic |