This title appears in the Scientific Report :
2015
Please use the identifier:
http://hdl.handle.net/2128/17243 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.4893458 in citations.
Local structure of Cu$_{x}$Zn$_{2−x}$TiO$_{4}$ inverse spinel
Local structure of Cu$_{x}$Zn$_{2−x}$TiO$_{4}$ inverse spinel
Structural and vibrational changes due to the incorporation of Cu in the Cu x Zn 2− x TiO4 inverse spinel solid solution have been investigated by X-ray diffraction, Raman spectroscopy, and ab initio calculations. Both X-ray diffraction and Raman spectroscopy show that the structure remains cubic wh...
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Personal Name(s): | Ruiz-Fuertes, J. (Corresponding Author) |
---|---|
Bernert, T. / He, M. / Winkler, B. / Vinograd, Victor / Milman, V. | |
Contributing Institute: |
Nukleare Entsorgung; IEK-6 |
Published in: | Applied physics letters, 105 (2014) 7, S. 071911/1 -071911/5 |
Imprint: |
Melville, NY
American Inst. of Physics
2014
|
DOI: |
10.1063/1.4893458 |
Document Type: |
Journal Article |
Research Program: |
Safety Research for Nuclear Waste Disposal |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.4893458 in citations.
Structural and vibrational changes due to the incorporation of Cu in the Cu x Zn 2− x TiO4 inverse spinel solid solution have been investigated by X-ray diffraction, Raman spectroscopy, and ab initio calculations. Both X-ray diffraction and Raman spectroscopy show that the structure remains cubic while the unit-cell volume decreases on Cu 2+ incorporation. The compositional dependencies of the Raman frequencies and linewidths indicate the incorporation of Cu 2+ into tetrahedral sites. The A 1 g tetrahedral mode frequency becomes independent on composition for x > 0.6. This is attributed to the limited incorporation of Cu 2+ in the tetrahedral sites at Cu-rich compositions. Ab initio calculations with quasi-random structures reveal only a slight energetic preference of Cu 2+ for octahedral over tetrahedral sites. |