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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

The effect of composition on phonon softening in ABO 3 -type perovskites: DFT modelling

Résumé

The influence of the A cation on the ferroelectric instability in ABO 3 perovskites, and its associated F 1u IR-active phonon mode, is systematically investigated for tantalates, niobates and titanates at the hybrid density-functional theory level.
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Dates et versions

hal-03861111 , version 1 (19-11-2022)

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Gustavo Sophia, Philippe Baranek, Michel Rérat, Roberto Dovesi. The effect of composition on phonon softening in ABO 3 -type perovskites: DFT modelling. Physical Chemistry Chemical Physics, 2022, 24 (44), pp.27064-27074. ⟨10.1039/d2cp03003a⟩. ⟨hal-03861111⟩
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