Investigation of the electronic and magnetic properties of Mn doped ZnO using the FP-LAPW method

In this paper, the plane wave ultra-soft pseudopotential method was performed to analyze the effect of neutral Zn vacancy (V[Formula: see text]) and O vacancy (V[Formula: see text]) on the electronic and magnetic properties of Mn-doped ZnO systems. In a [Formula: see text] ZnO:Mn supercell, the sites of V[Formula: see text] and V[Formula: see text] were set as nearest neighbor, next nearest neighbor and far nearest neighbor relative to Mn site, respectively. The results indicated that V[Formula: see text] is easier to be produced than V[Formula: see text] in the ZnO:Mn system, and both kinds of defects are more likely to be generated in the nearest neighbor of Mn site. Meanwhile, the ZnO:Mn-V[Formula: see text] system is p-type conductive. The farther the distance between V[Formula: see text] and Mn, the better the conductivity of the system. Contrary to V[Formula: see text], the ZnO:Mn-V[Formula: see text] system is n-type conductive. The farther the distance between V[Formula: see text] and Mn, the worse the conductivity of the system. Furthermore, the ZnO:Mn systems containing neutral V[Formula: see text] or V[Formula: see text] are both likely to be in antiferromagnetic phase. However, the presence of V[Formula: see text] will enhance the possibility, while V[Formula: see text] will weaken it.

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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

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Optical and magnetic properties of Mn doped ZnO thin films grown by SILAR method

Journal of Materials Science Materials in Electronics ◽

10.1007/s10854-012-1012-2 ◽

2012 ◽

Vol 24 (6) ◽

pp. 1782-1787 ◽

Cited By ~ 6

Author(s):

S. Balamurali ◽

R. Chandramohan ◽

N. Suriyamurthy ◽

P. Parameswaran ◽

M. Karunakaran ◽

...

Keyword(s):

Thin Films ◽

Magnetic Properties ◽

Zno Thin Films ◽

Silar Method ◽

Optical And Magnetic Properties ◽

Doped Zno ◽

Mn Doped

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Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

Journal of Nanomaterials ◽

10.1155/2013/181979 ◽

2013 ◽

Vol 2013 ◽

pp. 1-6 ◽

Cited By ~ 6

Author(s):

Xian-Yang Feng ◽

Zhe Wang ◽

Chang-Wen Zhang ◽

Pei-Ji Wang

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Band Gap ◽

First Principles ◽

Energy Band ◽

Half Metallic ◽

Electronic And Magnetic Properties ◽

Zno Nanosheets ◽

Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

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