Modelling of Advanced Functional Materials using Terascale Computing
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
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 |
| Nicholas Harrison (Principal Investigator) |
Publications
Ahmad EA
(2012)
Comment on "2D atomic mapping of oxidation states in transition metal oxides by scanning transmission electron microscopy and electron energy-loss spectroscopy".
in Physical review letters
Jong U
(2018)
Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites
in Journal of Materials Chemistry A
Korotana R
(2013)
A hybrid-exchange density functional study of Ca-doped LaMnO3
in Journal of Applied Physics
Liborio L
(2012)
Atomic structure of the (001) surface of CuGaSe2
in Surface Science
Liborio L
(2011)
Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2
in Journal of Applied Physics
Martinez-Casado R
(2011)
Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison.
in Chemical communications (Cambridge, England)
Patel M
(2012)
Water adsorption on rutile TiO 2 (110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study
in Physical Review B
Ràfols I Bellés C
(2019)
Beyond band bending in the WO 3 /BiVO 4 heterojunction: insight from DFT and experiment
in Sustainable Energy & Fuels
Tautschnig M
(2017)
A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina
in Acta Materialia
Wu W
(2013)
Magnetic properties of copper hexadecaphthalocyanine (F16CuPc) thin films and powders
in Journal of Applied Physics
| Description | The efficient implementation, porting and distribution of the CRYSTAL software for the HPCx and ARCHER massively parallel computers. Two discoveries that have application in efficient information processing through spintronics. The discovery of vacancy migration mechanisms in graphene and its use to generate a high temperature semiconducting magnetic phase. The discovery of high temperature antiferromagnetism in a molecular semiconductor thin film. The development of a new model of grain boundary diffusion in ceramic films that will be applied to the modelling of corrosion. A detailed understanding of the decomposition of solar cell materials - perovskite MA-halides - in queues environments A model of the BiVO heterojunction. |
| Exploitation Route | The advances in first principles software will be used in 1000+ commercial and academic research groups world wide in projects involving chemistry, physics, materials and earth sciences and biology. The discoveries of organic, semiconductors with ordered magnetic states at room temperature are fundamental advances that may find application in future systems for digital information storage and processing. |
| Sectors | Chemicals Education Electronics Energy |
| URL | http://www.crystal.unito.it |
| Description | Developments of the CRYSTAL software for computing excited states using TD-DFT theory and for the efficient use of massively parallel computers have been incorporated into the CRYSTAL-17 package and released to a world wide community of users. |
| First Year Of Impact | 2018 |
| Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment |
| Impact Types | Economic |