Lattice instabilities in (Pb,Cd)TiO3 alloys

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

doi:10.1063/1.1518562

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 Pb_0.5Cd_0.5TiO₃ 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 language	English
Pages (from-to)	3443-3445
Number of pages	3
Journal	Applied Physics Letters
Volume	81
Issue number	18
DOIs	https://doi.org/10.1063/1.1518562
State	Published - Oct 28 2002

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title = "Lattice instabilities in (Pb,Cd)TiO3 alloys",

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.",

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AU - Halilov, S. V.

AU - Fornari, M.

AU - Singh, D. J.

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Y1 - 2002/10/28

N2 - 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.

AB - 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.

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Lattice instabilities in (Pb,Cd)TiO₃ alloys

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