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Results of our calculations (closed symbols) of RE impurities in (a) GaN and (b) ZnO compared to the ones predicted from a phenomenological model (open symbols). 25,27 The figure presents the highest occupied (circles) and lowest unoccupied (triangles) 4f-related energy eigenvalues ( ), in the respective valence and conduction bands (gray regions), considering the Hubbard potential corrections. All experimental and theoretical values are presented with respect to the GaN and ZnO valence band tops, taken as reference values. The (c) panel presents the U4f values, obtained self-consistently, for 4f-related states of each impurity in GaN (open diamond symbols) and ZnO (closed diamond symbols).
The s, p, d, and f projected density of states (PDOS) inside the (a) Eu and (b) Gd atomic spheres ( ) for spin up and spin down energy levels in ZnO. The dashed lines represent the valence band top ( ) and the conduction band bottom (at the Fermi energy ).
Electron density in the plane for the electron in the conduction band bottom (Fermi energy level) for (a) Eu and (b) Gd in ZnO. The coloring goes from red (high density) to violet (low density), following the rainbow sequence.
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