English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Structural and electronic properties of CaCu{3}Ti{4}O{12} have beencalculated using density-functional theory within the local spin-densityapproximation. After an analysis of structural stability, zone-center opticalphonon frequencies are evaluated using the frozen-phonon method, and modeeffective charges are determined from computed Berry-phase polarizations.Excellent agreement between calculated and measured phonon frequencies isobtained; calculated mode effective charges are in poorer agreement withexperiment, although they are of the correct order of magnitude; and thelattice contribution to the static dielectric constant is calculated to be ~40.On the basis of these results, various mechanisms are considered for theenormous dielectric response reported in recent experiments. No direct evidenceis found for intrinsic lattice or electronic mechanisms, suggesting thatincreased attention should be given to extrinsic effects.

physical review. b, condensed matter

First-principles study of the structure and lattice dielectric response of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CaCu</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml…

First-principles study of the structure and lattice dielectric response ofCaCu3Ti4O