Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
Imperial College London : B - Metallurgy and Materials
Factors influencing the distribution of charge in polar nanocrystals
Despite many experiments, no consensus could be reached on the existence, origins, magnitudes, or directions of dipole moments in polar nanostructures. We explained why (they are determined by surface chemistry) and provided insight into how physical properties can be related to synthesis conditions. This work demonstrated the power of the ONETEP electronic structure code (subsequently supported by a £1M platform grant EP/J015059/1) for guiding experiment. It led to further work (PRB, 115404 (2012)), and to multiple invitations to speak at international events, such as TRNM 2010, Levi, Finland (Tangney), CECAM workshop 7/2012, Lausanne (Tangney)and CMCS2013, Hong Kong (Haynes).