Off-centering of rare-earth ion in (Ba,R)(Ti,Mg)O<sub>3</sub> (R = Gd, Dy)

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<jats:title>Abstract</jats:title> <jats:p>To investigate the off-centering behavior of rare-earth ions that were partially substituted for <jats:italic>A</jats:italic> site ions in <jats:italic>AB</jats:italic>O<jats:sub>3</jats:sub>-type crystals, accurate crystal structure analyses of (Ba,<jats:italic>R</jats:italic>)(Ti,Mg)O<jats:sub>3</jats:sub> (<jats:italic>R</jats:italic> = Gd, Dy) were performed by high-energy synchrotron radiation X-ray powder diffraction analysis and the maximum entropy method (MEM)/Rietveld method. The <jats:italic>R</jats:italic> ions were observed at the six equivalent off-center sites in the 〈100〉 directions from the corner of a unit cell in the cubic phase. In the tetragonal phase, the <jats:italic>R</jats:italic> ions occupied one off-center site along the [001] direction. The <jats:italic>R</jats:italic> off-centering can be attributed to the covalent nature of the bond between the <jats:italic>R</jats:italic> and O ions in (Ba,<jats:italic>R</jats:italic>)(Ti,Mg)O<jats:sub>3</jats:sub> crystals.</jats:p>

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