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13 - Electrical and Electronic Engineering, Metallurgy and Materials
University of Cambridge
Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries
This work (supported by Royal Society grant (JP090026) with Bristowe as PI) demonstrates the importance of using Density-Functional Theory methods that extend beyond the Local-Density Approximation (LDA) to predict accurately the electronic properties of defects, in this case ZnO grain boundaries. Using a self-interaction correction scheme implemented in pseudopotentials it is shown for the first time how these boundaries can exhibit deep unoccupied gap states in agreement with experiments but previously unexplained using simple LDA. The work is important for understanding the functionality of ZnO varistors (peter.gumbsch@iwm.fhg.de). An invited lecture on the work was given at iib2010 Japan.
