Charge and magnetic states of rutile TiO2 doped with Cr ions

We observe that the electronic and magnetic properties of Cr-doped rutile single crystals are highly dependent on growth conditions. The ferromagnetic component of magnetic susceptibility is observed to be enhanced for samples grown under oxygen-rich conditions. To understand the charge state of Cr...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2014-04, Vol.26 (14), p.146003-146003
Main Authors: Kim, Rokyeon, Cho, Suyeon, Park, Won-Goo, Cho, Deok-Yong, Oh, Se-Jung, Saint-Martin, Romuald, Berthet, Patrick, Park, Je-Geun, Yu, Jaejun
Format: Article
Language:English
Subjects:
Chromium - chemistry
defect
Electrons
Magnetic Phenomena
magnetism
Models, Chemical
Quantum Theory
TiO
Titanium - chemistry
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Summary:We observe that the electronic and magnetic properties of Cr-doped rutile single crystals are highly dependent on growth conditions. The ferromagnetic component of magnetic susceptibility is observed to be enhanced for samples grown under oxygen-rich conditions. To understand the charge state of Cr dopants and their role in response to an external magnetic field, we carry out density functional theory calculations for Cr-doped rutile . Using the results of formation energy calculations in the presence of oxygen vacancies and Cr atom substitution at the Ti sites, we demonstrate that the state is a source of Curie-Weiss-type magnetic response, whereas the defect states contribute to the ferromagnetic component. We also provide the electronic structures of various defect configurations and attempt to explain the optical and electronic properties of the Cr-doped system.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/26/14/146003