Research data supporting "Controlling Ag diffusion in ZnO by donor doping: a first principles study"
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Description
The data and lattice structures used to calculate the formation energies and diffusion barriers are available in this dataset. The transition state structures used for charge density analysis are also provided.
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These data files can be opened or edited by any text editor. The lattice structure files can also be visualised using VESTA or CrystalMaker. These files can be used as input files for computational package VASP.
Keywords
Ionic diffusion, Thin film coatings, Doped ZnO, First principles calculation
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Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)