Effects of oxygen vacancy on the magnetic properties of Cr-doped SnO{sub 2}: Density functional investigation

Journal Article · Wed Dec 15 04:00:00 EST 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2010.10.003· OSTI ID:21494164

Wei, Wei ^[1]; Meng, Guo; Zhenkui, Zhang; Baibiao, Huang ^[1]

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1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Hongjialou 5, Jinan 250100 (China)

Magnetic properties of Cr-doped SnO{sub 2} and the effects of oxygen vacancy (V{sub O}) on the magnetic properties are examined to understand the origin of ferromagnetism in Cr-doped SnO{sub 2} and explain the observed discrepant phenomena. Cr-doped SnO{sub 2} shows a p-d hopping ferromagnetic interaction that decreases gradually with the increase in Cr-Cr distance. In Cr-doped SnO{sub 2} with V{sub O}, ferromagnetic interaction is obviously weakened. Exchange constants indicate that the ferromagnetic exchange interaction in Cr-doped SnO{sub 2} is similar to that in Co-doped SnO{sub 2}, while it is similar to that in Fe-doped SnO{sub 2} and/or undoped SnO{sub 2} with tin vacancy (V{sub Sn}) in the presence of V{sub O}. -- Graphical Abstract: We studied the magnetic properties in Cr-doped SnO{sub 2} by means of the first-principles calculations. It indicated that introduction of oxygen vacancy obviously weakened the ferromagnetic coupling, which could give a rational explanation for the discrepancies in experimental observations. Display Omitted

• OSTI ID: 21494164
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 12 Vol. 183; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CALCULATION METHODS
CHALCOGENIDES
CHROMIUM
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELEMENTS
EXCHANGE INTERACTIONS
FERROMAGNETISM
INTERACTIONS
MAGNETIC PROPERTIES
MAGNETISM
MATERIALS
METALS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POINT DEFECTS
TIN COMPOUNDS
TIN OXIDES
TRANSITION ELEMENTS
VACANCIES
VARIATIONAL METHODS