MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Dependence of Magnetism on Doping Concentration in V-Doped Bulk ZnO
Qian WangQiang SunPuru JenaYoshiyuki Kawazoe
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2008 Volume 49 Issue 11 Pages 2469-2473

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Abstract

Extensive calculations based on density functional theory have been carried out to understand the dependence of magnetic coupling on the concentration and distribution of V dopants in bulk ZnO. We considered three different doping concentration of V, namely 5.6%, 8.3% and 12.5%. At low doping concentration, ferromagnetic, anti-ferromagnetic and ferrimagnetic couplings are energetically nearly degenerate. Consequently, thermal fluctuation in samples may cause diverse magnetic behaviors. However, the ferromagnetic state becomes stable as the concentration of V increases to 12.5%. At low concentrations (5.6% and 8.3%) V atoms substitute Zn atoms uniformly in bulk ZnO, while they tend to cluster when their concentration reaches 12.5%. The present study provides an understanding of the conflicting experimental observations in V-doped bulk ZnO.

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© 2008 The Japan Institute of Metals and Materials
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