journal article·2023-03-28

Low-temperature ground state structure of PbTiO3

V. Laguta, Yu. O. Zagorodniy, R. O. Kuzian, I. V. Kondakova, V. Chlan, R. Řezníček, H. Štěpánková, D. Bohdanov, J. Hlinka, R. Ramesh

Physical Review B· Volume 107· Issue 10
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Abstract

${\mathrm{Mn}}4+$, ${\mathrm{Cr}}3+$, and ${\mathrm{Fe}}3+$ electron paramagnetic resonance and $47,49\mathrm{Ti}$ and $207\mathrm{Pb}$ nuclear magnetic resonance (NMR) measurements are carried out in $\mathrm{PbTi}{\mathrm{O}}3$ single crystals at temperatures from 300 K down to 20 K. It was found that the tetragonal crystal-field parameter of the ${\mathrm{Mn}}4+$ and ${\mathrm{Cr}}3+$ impurity ions undergoes an unexpected change in its temperature dependence at $T<170$ K: it increases with decreasing temperature to 150--170 K and then strongly decreases with further temperature lowering. Electric-field gradient at Ti site measured from $47,49\mathrm{Ti}$ NMR shows nonuniform change with decreasing temperature: it sharply increases with decreasing temperature to 150--170 K and is practically temperature independent below these temperatures. Moreover, substantial broadening of NMR linewidth is seen for Ti and Pb nuclei at $T<170$ K due to essential increase of lattice parameters fluctuations. All these facts may indicate proximity of a transition to another phase with barely perceptible crystal-structure modification as reported in the paper by Kobayashi et al. [Phys. Rev. B 28, 3866 (1983)] while, actually, it was not detected in NMR. The experimental data are compared with those obtained from ab initio calculations.
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Research context

OpenAlex topics: Multiferroics and related materials · Ferroelectric and Piezoelectric Materials · High-pressure geophysics and materials

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