Temperature-dependent dielectric permittivity and ferroelectricity in strained <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>SrTiO</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:mrow> </mml:math>
We investigate the dielectric response as a function of temperature and applied strain of the prototypical perovskite ${\mathrm{SrTiO}}_{3}$ 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 $\ensuremath{\sim}110\phantom{\rule{0.28em}{0ex}}\mathrm{K}$. The method can be readily applied to study the dielectric properties and phase transitions in other ferroelectric materials at finite temperatures.
Authors
- Sohm Apte (ORCID: https://orcid.org/0000-0002-0921-5070)
- Alexander A. Demkov (ORCID: https://orcid.org/0000-0003-4241-3519)
Institutions
- The University of Texas at Austin (US)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2025-11-13
- DOI
- https://doi.org/10.1103/zlm7-pm24
- Citations
- 1
- Primary Topic
- Ferroelectric and Piezoelectric Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.52