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On the nature of ferroelectricity in Sr1−x A xTiO3 and KTa1−x NbxO3 solid solutions

  • Magnetism and Ferroelectricity
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Abstract

Cluster calculations of the local adiabatic potential for an impurity atom in position A in Sr1−x A xTiO3 (A=Mg, Ca, Ba, Pb, Cd, Zn), as well as for the Nb and O atoms in the Ta-O-Nb chain in KTa1−x NbxO3, were carried out in the nonempirical Hartree-Fock-Roothaan MO-LCAO formalism. For comparison, similar calculations of the local adiabatic potential were performed for a sublattice-A atom in the ATiO3 cubic perovskites (A=Ca, Sr, Ba, Pb), for K and Ta atoms in KTaO3, and for Li in K1−x LixTaO3. The calculations revealed that in all the cases considered, except the Zn, Mg, and Li impurities, the impurity atoms move in single-well potentials and that the corresponding solid solutions are displacive ferroelectrics. Zn in Sr1−x ZnxTiO3 and Mg in Sr1−x MgxTiO3 were found to occupy off-center positions, as does the Li atom in K1−x LixTaO3; i.e., they move in a multiwell local potential. An explanation is proposed for the first-order Raman scattering observed in the paraelectric phase of the above solid solutions with central impurities. The critical concentration x c for the displacive KTa1−x NbxO3 and Sr1−x A xTiO3 solid solutions was calculated in the virtual-crystal approximation within the soft ferroelectric mode theory. The values of x c thus obtained agree with the available experimental data.

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  1. Ioffe Physicotechnical Institute, Russian Academy of Sciences, ul. Politekhnicheskaya 26, St. Petersburg, 194021, Russia

    O. E. Kvyatkovskii

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__________

Translated from Fizika Tverdogo Tela, Vol. 44, No. 6, 2002, pp. 1087–1095.

Original Russian Text Copyright © 2002 by Kvyatkovski\(\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l} \).

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Kvyatkovskii, O.E. On the nature of ferroelectricity in Sr1−x A xTiO3 and KTa1−x NbxO3 solid solutions. Phys. Solid State 44, 1135–1144 (2002). https://doi.org/10.1134/1.1485043

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