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Phys Rev Lett. 2007 Jul 20;99(3):037602. Epub 2007 Jul 18.

Nanoscale disorder in CaCu3Ti4O12: a new route to the enhanced dielectric response.

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  • 1Brookhaven National Laboratory, Upton, New York 11973, USA.


Significant nanoscale disorder of Cu and Ca atomic substitution is observed in CaCu(3)Ti(4)O(12), based on our integrated study using quantitative electron diffraction and extended x-ray absorption fine structure. Unambiguous identification of this previously omitted disorder is made possible by the unique sensitivity of these probes to valence-electron distribution and short-range order. Furthermore, first-principles-based theoretical analysis indicates that the Ca-site Cu atoms possess partially filled degenerate e(g) states, suggesting significant boost of dielectric response from additional low-energy electronic contributions. Our study points to a new route of enhancing dielectric response in transitional metal oxides by exploiting the strong electronic correlation beyond classical static pictures.

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