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Charge and magnetic states of rutile TiO2 doped with Cr ions

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Author(s): Rokyeon Kim; Suyeon Cho; Won-Goo Park; Deok-Yong Cho; Se-Jung Oh; Saint-Martin R.; Berthet P.; Je-Geun Park; Jaejun Yu

Subject: Defects, ; Electronic properties, ; Electronic structure, ; Ferromagnetic materials, ; Ferromagnetism, ; Magnetic susceptibility, ; Magnetism, ; Oxide minerals, ; Titanium dioxide, ; Defect configurations, ; Electronic and magnetic properties, ; External magnetic field, ; Ferromagnetic component, ; Formation energies, ; Optical and electronic properties, ; Oxygen-rich conditions, ; TiO, ; Doping (additives)

Abstract: We observe that the electronic and magnetic properties of Cr-doped rutile TiO2 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 TiO2. 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 + Cr3 state is a source of Curie-Weiss-type magnetic response, whereas the + Cr4 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. © 2014 IOP Publishing Ltd.