Abstract
The vibration frequencies of unstable ferroelectric and antiferrodistortion modes and the dependences of the energy on the ion displacement amplitude have been calculated within the generalized Gordon-Kim model for distortions along eigenvectors of these modes in the mixed compounds Sr1 − x A x Ti1 − x /4□ x/4O3 and Sr1 − y A 2y /3□ y/3TiO3 (A = Sc3+, In3+, La3+, Bi3+; □ is the vacancy). To compensate an excess positive charge, vacancies are introduced into the Ti4+ or Sr2+ site. Calculations have been performed in the “daverage” crystal approximation for impurity concentrations of 0.25 and 0.50. To this end, a set of 40 atomic superlattices with various orderings of heterovalent ions Sr2+ and impurity A 3+ has been considered. It has been found that each impurity type, independently of charge balance, induces ferroelectric instabilities in doped compounds. In the case of doping with In3+ and La3+ for concentration x = 0.25, the possibility of rotating the polarization vector has been shown.
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Original Russian Text © N.G. Zamkova, V.S. Zhandun, V.I. Zinenko, 2011, published in Fizika Tverdogo Tela, 2011, Vol. 53, No. 11, pp. 2175–2184.
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Zamkova, N.G., Zhandun, V.S. & Zinenko, V.I. Effect of Sr2+ ion substitution with trivalent ions (Sc3+, In3+, La3+, Bi3+) on its ferroelectric instability in SrTiO3 . Phys. Solid State 53, 2290–2299 (2011). https://doi.org/10.1134/S1063783411110345
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DOI: https://doi.org/10.1134/S1063783411110345