Magnetic mediation effect of a C impurity in a Mn-doped Zn12O12 nanocluster : a case of multiple exchange interactions

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • L. Chu
  • H. Lv
  • C. Y. Huang
  • Y. F. Zhu

Detail(s)

Original languageEnglish
Article number335301
Journal / PublicationJournal of Physics Condensed Matter
Volume27
Issue number33
Online published3 Aug 2015
Publication statusPublished - 26 Aug 2015

Abstract

The stability and exchange interaction mechanism of a doped Zn12O12 cluster with Mn and C atoms were investigated by first-principles calculations. For the Mn-doped Zn12O12 cluster, it is identified that a superexchange interaction deriving the hybridization between the Mn 3d2- 2y and O 2pxy orbitals dominates the Mn(up arrow)-Mn(down arrow) antiferromagnetic coupling, although a direct exchange interaction deriving the Mn-Mn bonding is also found. In order to turn the Mn spin state in the Mn-doped Zn12O12 cluster, C doping is undertaken to change the magnetic interactions of these impurities. It is proved that the C incorporation into the Mn-doped Zn12O12 cluster destroys the short-ranged antiferromagnetic coupling, where multiple exchange interactions take over, including the direct exchange interaction and the kinetic p-d exchange interaction partially due to the geometric distortion and surface effect with dangling bonds (sp2-like hybrids). It is concluded that the kinetic p-d exchange interaction plays a dominant role in Mn/C-doped Zn12O12 clusters.

Research Area(s)

  • ZnO, nanocluster, magnetic interaction mechanism, THIN-FILMS, QUANTUM DOTS, ZNO, SEMICONDUCTORS, FERROMAGNETISM, CLUSTERS, OXIDE, PSEUDOPOTENTIALS, GROWTH

Citation Format(s)

Magnetic mediation effect of a C impurity in a Mn-doped Zn12O12 nanocluster : a case of multiple exchange interactions. / Ma, X. G.; Liu, Y. F.; Liu, N.; Ren, J. C.; Xu, G. W.; Chu, L.; Lv, H.; Huang, C. Y.; Zhu, Y. F.

In: Journal of Physics Condensed Matter, Vol. 27, No. 33, 335301, 26.08.2015.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review