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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 13642
School of Nano Science
  Title:   Density functional investigation of spin polarization in bulk and thin films of nitrogen intercalated Cu3N
  Author(s): 
1 . Seyed Mojtaba Rezaei Sani
2 . Masoud Karimipour
3 . Marzieh Ghoohestani
4 . Seyed Javad Hashemifar
  Status:   Published
  Journal: Computational Material Science
  No.:  January 2015
  Vol.:  96
  Year:  2015
  Pages:   39-43
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
  Abstract:
We have investigated spin polarization in bulk and thin films of nitrogen intercalated Cu3N (Cu3N2) structure by means of first-principles calculations based on Kohn-Sham density functional theory and ultrasoft pseudopotentials technique. The results show that after an accurate structural relaxation of the system, magnetism in the bulk structure vanishes. This effect is due to the migration of the intercalated nitrogen atom from the body center of the cell to the vicinity of the cell faces. In addition, similar study for the thin films of 5, 7, 9 and 11 monolayers thickness shows that initial relaxation of structures with 7 and 11 monolayers show a net magnetic moment of 2.6 lB. By an extended survey of the energy surfaces, the film with 7 monolayers loses its magnetic moment, but the film with 11 monolayers maintains its magnetic moment. Density of states plot demonstrates that the spin polarization in the 11 monolayers thin film is due to the polarization of 2p orbital of middlemost nitrogen atom.

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