Temperature-dependent dielectric permittivity and ferroelectricity in strained
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 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 and estimate the critical exponents of the second-order phase transition. We also see the emergence of the antiferrodistortive phase transition at . The method can be readily applied to study the dielectric properties and phase transitions in other ferroelectric materials at finite temperatures.