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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 14387
School of Nano Science
  Title:   Study of Electronic and Magnetic Properties of (Fe2O3)n Clusters Using Density Functional Theory
  Author(s): 
1.  Sholeh Alaei
2.  Seifollah Jalili
3.  Sakir Erkoc
  Status:   Published
  Journal: Quantum Mat.
  No.:  4
  Vol.:  5
  Year:  2016
  Pages:   607
  Publisher(s):   American Scientific Publisher
  Supported by:  IPM
  Abstract:
In this paper, the electronic and magnetic properties of (Fe2O3) n (n = 2-5) clusters were studied using Density Functional Theory. It came out that the most stable structures for n = 2, 3 and n = 4, 5 were ferrimagnetic and antiferromagnetic, respectively. The states with completely geometrical symmetry were spin-symmetric also, i.e., had equal atomic magnetic moments. It was found that by increasing 'n', the binding energy (Eb ) increased, while such an observation was not seen for n = 4 and n = 5 and the binding energies were equal in these cases. An interesting result was that one of the states for n = 4 (n4-1) was a half-metallic antiferromagnet, which is important in spintronics applications. The most of the considered clusters were semi-metal or half-metal due to presence of Fe atoms

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