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Paper IPM / NanoSciences / 14387  


Abstract:  
In this paper, the electronic and magnetic properties of (Fe2O3) n (n = 25) 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 spinsymmetric 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 (n41) was a halfmetallic antiferromagnet, which is important in spintronics applications. The most of the considered clusters were semimetal or halfmetal due to presence of Fe atoms
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