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/

Zendy Plus

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

Zendy Tools

Zendy Open

First-principles calculations of various phases of CdTiO3 carried out with the aim of obtaining insights into the mechanism of the ferroelectric phase transition and the structure of the low-temperature ferroelectric phase are reported. The results indicate that the preferred symmetry of the low-temperature phase is Pna2_1, rather than P21ma, corresponding to a small relative shift of the Ti and O ions in the paraelectric Pnma phase with the polarization axis parallel to the long axis. Calculated phonon dispersion curves show a distinct soft mode at the Γ point of the Pnma phase, which vanishes in the Pna2_1 phase, confirming that the transition to the ferroelectric phase is of the soft-mode displacive type. Calculations of perovskite CaTiO3, which also has an orthorhombic Pnma structure at room temperature but, unlike CdTiO3, does not exhibit a ferroelectric phase transition down to 4.2 K, were also carried out to help characterize the factors controlling ferroelectric phase transitions in perovskite titanates

physical review b

First-principles calculations of lattice dynamics in CdTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>and CaTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>: Phase stability and ferroelectricity

First-principles calculations of lattice dynamics in CdTiO3and CaTiO3: Phase stability and ferroelectricity