First-principles study of the structure and lattice dielectric response of CaCu3Ti4O12

Lixin He, J. B. Neaton, Morrel H. Cohen, David Vanderbilt, C. C. Homes

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Structural and electronic properties of CaCu3Ti4O12 are calculated using density-functional theory within the local spin-density approximation. After an analysis of structural stability, zone-center optical phonon frequencies are evaluated using the frozen-phonon method and mode effective charges are determined from computed Berry-phase polyrizations. Excellent agreement between calculated and measured phonon frequencies is obtained. The calculated mode effective charges are in poorer agreement with experiment, although they are of the correct order of magnitude and the lattice contribution to the static dielectric constant is calculated to be ∼40. On the basis of these results, various mechanisms are considered for the enormous dielectric response reported in recent experiments. No direct evidence is found for intrinsic lattice or electronic mechanisms, suggesting that increased attention should be given to extrinsic effects.

Original languageEnglish (US)
Article number214112
Pages (from-to)2141121-21411211
Number of pages19270091
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number21
StatePublished - Jun 1 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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