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Magnetic Phase Diagram of Transition Metal Doped ZnO from Density Functional Theory Calculations and Monte Carlo Simulations

Published online by Cambridge University Press:  01 February 2011

Sanjeev K. Nayak ,
Heike C. Herper  and
Peter Entel
Sanjeev K. Nayak
Affiliation:
sanjeev.nayak@uni-due.de, University of Duisburg Essen, Faculty of Physics, Duisburg, Germany
Heike C. Herper
Affiliation:
heike.herper@uni-due.de, University of Duisburg Essen, Faculty of Physics, Duisburg, Germany
Peter Entel
Affiliation:
peter.entel@uni-due.de, University of Duisburg Essen, Faculty of Physics, Duisburg, Germany
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Abstract

Transition metals doped ZnO are possible candidates for multiferroics. Here, we have investigated the evolution of ferromagnetism due to Co dopants. The magnetic properties have been studied for Co concentrations from 0 to 100% by using ab-initio methods, i.e., KKR Green's function techniques. In order to estimate the Curie temperature we have performed Monte Carlo simulations with ab-initio calculated exchange parameters.

From our calculations the onset of ferromagnetism occurs between 5 to 20% of Co depending on the numerical details of KKR method used. For Co concentrations larger than 50% the system is dominated by antiferromagnetic coupling and no Curie temperature can be obtained.

Keywords

electronic structuremagnetic propertiessimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1260: Symposium T – Photovoltaics and Optoelectronics from Nanoparticles , 2010 , 1260-T10-22
Copyright
Copyright © Materials Research Society 2010

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