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Iman S. Roqan on Muck Rack

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Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes

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By S. Assa Aravindh, Iman S. Roqan, Hussain Alawadhi
| link.springer.com
Abstract We report a density functional theory study of ZnO cluster doped with Eu and Mg along with native point defects using the generalized gradient approximation including the Hubbard parameter. The Zn atomic positions are found to be energetically more favorable doping sites than O. The Eu has a lower formation energy than Zn and O vacancies, helps in lowering the formation energy of point defects and induces spin polarization.
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