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Density functional theory with optimized effective potential: An application to hollow atoms in the bulk of metallic materials
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Abstract
- The local spin-density functional theory with an optimized effective potential and self-interaction correction is used to study the energy structure of hollow atoms or ions in the bulk of metallic materials. The energy structure of conduction electrons in the bulk of metallic material is treated by the jellium model. Based on this method, we have studied the emit ted x-ray spectra of Arq+ hollow atoms and ions in the bulk of Ag as well as in the vacuum. By comparing the energy spectra of Arq+ hollow atoms or ions in the vacuum and in the bulk of Ag, we can illustrate the conduction electron screening effect. Our calculated x-ray spectra of Arq+ hollow atoms or ions in the bulk of Ag is in reasonable agreement with the experiment.
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- edsair.doi.dedup.....6ad253dbf1d32534648f71dff2988bfc