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    Temperature-dependent dielectric permittivity and ferroelectricity in strained SrTiO3

    Sohm Apte and Alexander A. Demkov*

    • *Contact author: demkov@physics.utexas.edu

    Phys. Rev. B 112, 214103 – Published 1 December, 2025

    DOI: https://doi.org/10.1103/zlm7-pm24

    Abstract

    We investigate the dielectric response as a function of temperature and applied strain of the prototypical perovskite SrTiO3 using ab initio molecular dynamics to calculate the complex, dynamical, temperature-dependent lattice dielectric function. The results show excellent agreement with experiment. On the application of tensile uniaxial strain, the static susceptibility shows divergence indicative of a ferroelectric transition. We calculate the required critical strain (3.8%) and estimate the critical exponents of the second-order phase transition. We also see the emergence of the antiferrodistortive phase transition at ∼110K. The method can be readily applied to study the dielectric properties and phase transitions in other ferroelectric materials at finite temperatures.

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