Specific features of structural, dielectric, and optical properties of CdTiO3

Kabirov, Yu. V.; Kupriyanov, M. F.; Dets, Ya.; Wawzala, P.

doi:10.1134/1.1131388

Cited by 3 publications

(4 citation statements)

References 7 publications

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“…19, quantum effects most strongly affect the modes with a small "reduced mass," in particular, the ferroelectric mode to which light oxygen atoms make a significant contribution. This explains why the substitution of the 16 O isotope by the heavier 18 O isotope in strontium titanate results in a real ferroelectric phase transition. 20 In order to take into account quantum fluctuations, expression (1) for the "potential" energy should be complemented by the kinetic energy of nuclei.…”

Section: Discussionmentioning

confidence: 98%

“…Other possible factors responsible for the decrease in the experimentally obtained polarization in CdTiO 3 can be the manifestation of twinning in crystals 8,15,16 and the presence of long-period structures competing with the P bnm phase. 16…”

Section: Discussionmentioning

confidence: 99%

“…9 the symmetries of the observed modes were identified incorrectly. This can be a result of the high twin density characteristic of CdTiO 3 crystals, 8,15,16 which can undoubtedly manifest itself in measurements on samples with a large area.…”

Section: Results Of the Calculationsmentioning

confidence: 99%

“…Therefore, quantum fluc-tuations should decrease the distortions accompanying the phase transition and decrease the spontaneous polarization P s . Other possible factors responsible for the decrease in the experimentally obtained polarization in CdTiO 3 can be the manifestation of twinning in crystals 8,15,16 and the presence of long-period structures competing with the P bnm phase.…”

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confidence: 99%

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Ferroelectric phase transition in orthorhombic CdTiO3: First-principles studies

Лебедев

2009

Phys. Solid State

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The crystal structures and phonon spectra of orthorhombic cadmium titanate with the P bnm structure and of its two possible ferroelectrically distorted phases with P bn21 and P b21m space groups were calculated from first principles within the density functional theory. The obtained structural parameters and frequencies of Raman-and infrared-active modes are in good agreement with available experimental data for the P bnm phase. Expansion of the total energy in a Taylor series of two order parameters showed that the ground state of the system corresponds to the P bn21 structure into which the P bnm phase transforms through a second-order phase transition without intermediate phases. A substantial discrepancy between the calculated and experimentally observed lattice distortions and spontaneous polarization in the polar phase was explained by quantum fluctuations as well as by existence of twinning and competing long-period structures.

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