First principles study of 3d transition metal doped Cu 3N

X. Y. Cui, A. Soon, A. E. Phillips, R. K. Zheng, Z. W. Liu, B. Delley, S. P. Ringer, C. Stampfl

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)


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 (0.12∼0.54eV/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 (0.93∼1.39 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.

Original languageEnglish
Pages (from-to)3138-3143
Number of pages6
JournalJournal of Magnetism and Magnetic Materials
Issue number19
Publication statusPublished - 2012 Sept

Bibliographical note

Funding Information:
We acknowledge the computing resources provided by the National Computational Infrastructure (Australia) and support from the Australian Research Council .

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


Dive into the research topics of 'First principles study of 3d transition metal doped Cu 3N'. Together they form a unique fingerprint.

Cite this