Lattice instabilities in (Pb,Cd)TiO3 alloys

S. V. Halilov, M. Fornari, D. J. Singh

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Abstract

We report density functional calculations of the lattice instabilities of CdTiO3 and Pb0.5Cd0.5TiO3 supercells. The dominant instabilities in CdTiO3 are against TiO 6 octahedral rotation, as may be expected from its Pnma structure. However, Pb substitution for Cd rapidly supresses this instability in favor of A-site driven ferroelectricity. At the 50% Pb composition, the rotational, rhombohedral ferroelectric and tetragonal (TET) ferroelectric instabilities of the cubic perovskite structure are comparable in energy, and moreover a rather large c/a ratio is found for the TET state. This strongly suggests investigation of the Pb rich part of the (Cd,Pb)TiO3 pseudobinary and minor modifications to it as potential high performance piezoelectric materials.

Original languageEnglish
Pages (from-to)3443-3445
Number of pages3
JournalApplied Physics Letters
Volume81
Issue number18
DOIs
StatePublished - Oct 28 2002

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