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Trinity College Dublin

Investigation of grain boundary magnetism in Co doped ZnO

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Lead PI: 
Prof. Stefano Sanvito
In this project we shall investigate the electronic structure of transition metal (TM) doped ZnO grain boundaries (GBs) in order to better understand the role of extended defect structures in stabilizing long range magnetic order in this material. Recent experimental work has shown that grain boundaries and defects associated to them possibly play a fundamental role in the observed ferromagnetism of TM doped ZnO [1]. This observed correlation between the presence of GBs and ferromagnetism will be investigated in this work with the help of ab-initio electronic structure calculations. Identifying qualitative as well as quantitative differences between the electronic structures of TM dopants in the bulk material and at the grain boundary is key to understanding this phenomenon. To this end we shall be employing self-interaction corrected density functional theory (DFT) methods incorporated into the SIESTA platform.[1]. Phys Rev B 79, 205206 (2009)
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