Magnetic mediation effect of a C impurity in a Mn-doped Zn12O12 nanocluster: a case of multiple exchange interactions. (3rd August 2015)

• Record Type: Journal Article
• Authors: Ma, X G; Liu, Y F; Liu, N; Ren, J C; Xu, G W; Chu, L; Lv, H; Huang, C Y; Zhu, Y F
• Is Part Of: Journal of physics. Volume 27:Number 33(2015)
• Publication Date: 2015-08-03
• Subjects: ZnO -- nanocluster -- magnetic interaction mechanism; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/33/335301
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: The stability and exchange interaction mechanism of a doped Zn12 O12 cluster with Mn and C atoms were investigated by first-principles calculations. For the Mn-doped Zn12 O12 cluster, it is identified that a superexchange interaction deriving the hybridization between the Mn and O 2p xy orbitals dominates the Mn(↑)–Mn(↓) 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 Zn12 O12 cluster, C doping is undertaken to change the magnetic interactions of these impurities. It is proved that the C incorporation into the Mn-doped Zn12 O12 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 (sp 2 -like hybrids). It is concluded that the kinetic p-d exchange interaction plays a dominant role in Mn/C-doped Zn12 O12 clusters.