Charge and magnetic states of rutile TiO2 doped with Cr ions

Rokyeon Kim, Suyeon Cho, Won Goo Park, Deok Yong Cho, Se Jung Oh, Romuald Saint-Martin, Patrick Berthet, Je Geun Park, Jaejun Yu

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16 Scopus citations

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.

Original languageEnglish
Article number146003
JournalJournal of Physics Condensed Matter
Volume26
Issue number14
DOIs
StatePublished - 9 Apr 2014

Keywords

  • defect
  • magnetism

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