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

X. G. Ma; Y. F. Liu; N. Liu; J. C. Ren; G. W. Xu; L. Chu; H. Lv; C. Y. Huang; Y. F. Zhu

doi:10.1088/0953-8984/27/33/335301

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

X. G. Ma^*, Y. F. Liu, N. Liu, J. C. Ren, G. W. Xu, L. Chu, H. Lv, C. Y. Huang, Y. F. Zhu^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

5 Citations (Scopus)

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_x- ²_y and O 2p_xy 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.

Original language	English
Article number	335301
Journal	Journal of Physics Condensed Matter
Volume	27
Issue number	33
Online published	3 Aug 2015
DOIs	https://doi.org/10.1088/0953-8984/27/33/335301
Publication status	Published - 26 Aug 2015

Funding

This work was supported by the National Natural Science Foundation of China (51472081, 21301135, 51102150, 61106046), the National Basic Research Program of China (973 Program) (2013CB632403), the Development Funds of Hubei Collaborative Innovation Center (HBSKFMS2014003, HBSKFMS2014011), and the Foundation for High-Level Talents (GCRC13014). The authors gratefully acknowledge Professor M A Van Hove and R Q Zhang (City University of Hong Kong) for their valuable discussions on this topic.

Research Keywords

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

Access Output

10.1088/0953-8984/27/33/335301

Other Access Options

Check CityUHK Library

Permanent Link

Right click to copy link

Cite this

@article{3bb579ad1c794424bcbb84ee0fc2d5a3,

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

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 3d2x - 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.",

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

author = "Ma, {X. G.} and Liu, {Y. F.} and N. Liu and Ren, {J. C.} and Xu, {G. W.} and L. Chu and H. Lv and Huang, {C. Y.} and Zhu, {Y. F.}",

year = "2015",

month = aug,

day = "26",

doi = "10.1088/0953-8984/27/33/335301",

language = "English",

volume = "27",

journal = "Journal of Physics Condensed Matter",

issn = "0953-8984",

publisher = "IOP Publishing",

number = "33",

}

TY - JOUR

T1 - Magnetic mediation effect of a C impurity in a Mn-doped Zn12O12 nanocluster

T2 - a case of multiple exchange interactions

AU - Ma, X. G.

AU - Liu, Y. F.

AU - Liu, N.

AU - Ren, J. C.

AU - Xu, G. W.

AU - Chu, L.

AU - Lv, H.

AU - Huang, C. Y.

AU - Zhu, Y. F.

PY - 2015/8/26

Y1 - 2015/8/26

N2 - 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 3d2x - 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.

AB - 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 3d2x - 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.

KW - ZnO

KW - nanocluster

KW - magnetic interaction mechanism

KW - THIN-FILMS

KW - QUANTUM DOTS

KW - ZNO

KW - SEMICONDUCTORS

KW - FERROMAGNETISM

KW - CLUSTERS

KW - OXIDE

KW - PSEUDOPOTENTIALS

KW - GROWTH

UR - http://www.scopus.com/inward/record.url?scp=84938629426&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84938629426&origin=recordpage

U2 - 10.1088/0953-8984/27/33/335301

DO - 10.1088/0953-8984/27/33/335301

M3 - RGC 21 - Publication in refereed journal

SN - 0953-8984

VL - 27

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 33

M1 - 335301

ER -