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Interstitially doped Cu3N represents a model system to study “enclosed atoms” in a cuboctahedral environment. Based on density functional theory calculations using the generalized gradient approximation, we report a systematic study of 3d-transition metals (TM), as well as Li-, H-, and Pd-doped Cu3N, whose stabilities and magnetic properties are investigated. The interposition of 3d-TM atoms leads...
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