Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10709517 | Journal of Magnetism and Magnetic Materials | 2012 | 6 Pages |
Abstract
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 to mechanically stable yet brittle structures, with Sc, Mn, Ni, Cu, Zn possessing relatively small positive (endothermic) formation energies (0.12â¼0.54eV/TM), suggesting it may be easier to realize them experimentally than other 3d-TM elements. Li-, H-, Pd-doping in Cu3N are exothermic, while Ti, V, Cr, Fe, and Co have higher formation energy (0.93â¼1.39Â eV/TM) at a doping concentration 3.7 %. The fully 3d-TM doped Cu3N systems exhibit a wide spectrum of magnetic properties, ranging from weak antiferromagnetic (Sc-), antiferromagnetic (Ti-, V-, Cr-) to ferromagnetic (Mn-, Fe-, Co-) and non-magnetic (Ni-, Cu-, Zn-) behaviour. In particular, Ti:Cu3N exhibits weak itinerant magnetic properties with a large positive magnetovolume effect. All the 3d-TM atom intercalations into cubic Cu3N lead to a semiconductor-to-metal transition for both 100% and 3.7% doping, with the exception of Ni:Cu3N exhibiting a weak metallic or narrow semiconducting behaviour depending on the doping concentration.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
X.Y. Cui, A. Soon, A.E. Phillips, R.K. Zheng, Z.W. Liu, B. Delley, S.P. Ringer, C. Stampfl,