Publication Date:
2014-08-21
Description:
Structural and vibrational changes due to the incorporation of Cu in the Cu x Zn 2− x TiO 4 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.
Print ISSN:
0003-6951
Electronic ISSN:
1077-3118
Topics:
Physics
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