Lattice dielectric response of CdCu3Ti4O12 and CaCu3Ti4O12 from first principles

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

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102 Scopus citations


Structural, vibrational, and lattice dielectric properties of CdCu3Ti4O12 are studied using the densityfunctional theory within the local spin-density approximation, and the results are compared with those computed previously for CaCu3Ti4O12. Replacing Ca with Cd is found to leave many calculated quantities largely unaltered, although significant differences do emerge in zone-center optical phonon frequencies and mode effective charges. The computed phonon frequencies of CdCu3Ti4O12 are found to be in excellent agreement with experiment, and the computed lattice contribution to the intrinsic static dielectric constant (∼60) also agrees exceptionally well with a recent optical absorption experiment. These results provide further support for a picture in which the lattice dielectric response is essentially conventional, suggesting an extrinsic origin for the anomalous low-frequency dielectric response recently observed in both materials.

Original languageEnglish (US)
Article number012103
Pages (from-to)121031-121034
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number1
StatePublished - Jan 1 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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