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Title: Local structure of Cu{sub x}Zn{sub 2−x}TiO{sub 4} inverse spinel

Structural and vibrational changes due to the incorporation of Cu in the Cu{sub x}Zn{sub 2−x}TiO{sub 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{sup 2+} incorporation. The compositional dependencies of the Raman frequencies and linewidths indicate the incorporation of Cu{sup 2+} into tetrahedral sites. The A{sub 1g} tetrahedral mode frequency becomes independent on composition for x > 0.6. This is attributed to the limited incorporation of Cu{sup 2+} in the tetrahedral sites at Cu-rich compositions. Ab initio calculations with quasi-random structures reveal only a slight energetic preference of Cu{sup 2+} for octahedral over tetrahedral sites.
Authors:
; ; ;  [1] ;  [2] ;  [3]
  1. Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany)
  2. Forschungszentrum Jülich GmbH, 52425 Jülich (Germany)
  3. Dassault Systèmes BIOVIA, 334 Science Park, Cambridge CB4 0WN (United Kingdom)
Publication Date:
OSTI Identifier:
22310878
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COPPER COMPOUNDS; COPPER IONS; LINE WIDTHS; RAMAN SPECTROSCOPY; RANDOMNESS; SOLID SOLUTIONS; SPINELS; TITANATES; X-RAY DIFFRACTION; ZINC COMPOUNDS