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Lattice dielectric response of CdCu{3}Ti{4}O{12} and of CaCu{3}Ti{4}O{12} from first principles

Lixin He·J. B. Neaton·David Vanderbilt·Morrel H. Cohen
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Abstract

Structural, vibrational, and lattice dielectric properties of CdCu{3}Ti{4}O{12} are studied using density-functional theory within the local spin-density approximation, and the results are compared with those computed previously for CaCu{3}Ti{4}O{12}. 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 CdCu{3}Ti{4}O{12} 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.

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Lixin He, J. B. Neaton, David Vanderbilt, Morrel H. Cohen. 2002-09-09. Lattice dielectric response of CdCu{3}Ti{4}O{12} and of CaCu{3}Ti{4}O{12} from first principles. https://doi.org/10.1103/physrevb.67.012103

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