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Theoretical study of small clusters of manganese-doped gallium oxide: Mn(GaO) n and Mn2(GaO) n with n = 1−7

Journal of Nanoparticle Research volume 12, pages 727–736 (2010)Cite this article

Abstract

Structures, electronic and magnetic properties of Mn and Mn2 doped stoichiometric (GaO) n clusters with n = 1−7 are studied in the framework of density functional theory. Doping of a Mn atom is found to be energetically favorable in (GaO) n clusters and the equilibrium configurations are found to be determined by the metal–oxygen interactions. Mn prefers to maximize the number of Mn–O bonds by selecting a Ga site in the cluster which increases its coordination with oxygen. Addition of a Mn atom in Mn(GaO) n clusters results into the ground state to be either ferromagnetic or antiferromagnetic depending on the Mn coordination number and the Mn–Mn bond-length in the given Mn2(GaO) n cluster.

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Notes

  1. The binding energy per atom (E b) is defined as

    $${E}_{{\rm b}}[\hbox{(GaO)}_{n}\hbox{Mn}_{m}] = (-{E}[\hbox{(GaO)}_{n}\hbox{Mn}_{m}] + n({E[\hbox{Ga}]} + {E[\hbox{O}]}) + m{E[\hbox{Mn}]}) / (2n + m), $$

    where E is the total energy of the system.

  2. The fragmentation energies for Mn m (GaO) n cluster are calculated as

    $$ \begin{aligned} \Updelta^1 {E} &= {E}[(\hbox{GaO})_{n}\hbox{Mn}_{m}] - ({E[(\hbox{GaO})}_{n}\hbox{Mn}_{m-1}] +{E[\hbox{Mn}]}),\\ \Updelta^2 {E} &= {E}[(\hbox{GaO})_{n}\hbox{Mn}_{m}] - ({E}[(\hbox{GaO})_{n-1} \hbox{Mn}_{m}] + {E}[\hbox{GaO}]), \end{aligned} $$

    where E is the total energy of the system.

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Acknowledgments

The authors thank helpful discussions with Dr. Anil Kandalam and S. Gowtham. MDD and Amol acknowledges financial assistance from the Department of Science and Technology (DST), Government of India. MDD thankfully acknowledges Dr. R. Pandey for providing local hospitality at Michigan Tech., USA.

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Authors and Affiliations

  1. Department of Physics, H.P.T. Arts and R.Y.K Science College, Nasik, Maharashtra, India

    Amol Rahane & Mrinalini Deshpande

  2. Department of Physics, Michigan Technological University, Houghton, MI, 49931, USA

    Mrinalini Deshpande & Ravindra Pandey

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  1. Amol Rahane
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  2. Mrinalini Deshpande
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Correspondence to Mrinalini Deshpande.

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Rahane, A., Deshpande, M. & Pandey, R. Theoretical study of small clusters of manganese-doped gallium oxide: Mn(GaO) n and Mn2(GaO) n with n = 1−7. J Nanopart Res 12, 727–736 (2010). https://doi.org/10.1007/s11051-010-9871-z

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Keywords

  • DMS materials
  • Mn-doped gallium oxide clusters
  • Magnetic properties
  • Density functional theory
  • Semiconductors
  • Modeling and simulation

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