Charge and magnetic states of rutile TiO2 doped with Cr ions

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Title
Charge and magnetic states of rutile TiO2 doped with Cr ions
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
Publication Date
2014-04
Journal
JOURNAL OF PHYSICS-CONDENSED MATTER, v.26, no.14, pp.146003 -
Publisher
IOP PUBLISHING LTD
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.
URI
https://pr.ibs.re.kr/handle/8788114/1051
ISSN
0953-8984
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > Journal Papers (저널논문)
Files in This Item:
J. Phys. Condens. Matter 26 (2014) 146003_Charge and magnetic states of rutile T.pdfDownload

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