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.

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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
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article

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>

Sohm Apte, Alexander A. Demkov
1 citations
Physical review. B./Physical review. B
Ferroelectric and Piezoelectric Materials
0.52
article

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>

Sohm Apte, Alexander A. Demkov
article en
1 citations

Abstract

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.

Physical review. B./Physical review. BVol. 112(21)
The University of Texas at Austin (US)
Openalex Percentile: Top 30%
Ferroelectric and Piezoelectric Materials
0.52
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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> — Sohm Apte, Alexander A. Demkov · Physical review. B./Physical review. B (2025) | TGRS Research Map | TGRS