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Trinity College Dublin

Modelling Charge defects in SnO2 in a localised basis set

Research Field: 
Chemistry
Resource Type: 
Compute
Resource Class: 
C
Lead PI: 
Prof. Graeme Watson
Abstract: 
The unusual properties Transparent Conducting Oxides are the results of defects within their crystal structures. In particular it is important to understand the effect of the fermi level on the charge state of the native defects, in particular the oxygen vacancy. Localised basis set codes are attractive as they allow the implementation of hybrid density functionals in a efficient manner. This project will explore the calculation of charge defects in the SnO2 system using the CRYSTAL code.
Start Date: 
08/2011
Duration: 
12.00months

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