Machine Learning-Enabled <i>Ab Initio</i> Study of the Isotope Effect in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msup> <mml:mi>SrTi</mml:mi> <mml:mn>18</mml:mn> </mml:msup> <mml:msub> <mml:mi mathvariant="norma

We use the self-consistent harmonic approximation with machine learning interatomic potentials to calculate the effect of ^{18}O substitution on the properties of quantum paraelectric SrTiO_{3} (STO). We find that calculations including both quantum and anharmonic effects are able to reproduce the experimentally observed isotope effect, in which the replacement of ^{16}O by ^{18}O induces the ferroelectric state, and we demonstrate that the ferroelectric phase transition in ST^{18}O can be reproduced in a purely displacive description. We calculate the ferroelectric soft mode frequency as a function of volume, lattice parameters, and temperature for ST^{16}O and ST^{18}O and find that the phase space in which ST^{16}O shows quantum paraelectric behavior, while ST^{18}O becomes ferroelectric, is narrow. Our Letter shows that machine learning interatomic potentials enable temperature-dependent simulations that include quantum and anharmonic phonon effects and that quantitative prediction of the phase diagram in the case of STO is limited by the accuracy of the underlying electronic structure method.

Authors

Institutions

Publication Details

Journal
Physical Review Letters
Published
2026-02-12
DOI
https://doi.org/10.1103/4293-1g2r
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
0.00
Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Machine Learning-Enabled Ab Initio Study of the Isotope Effect in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msup> <mml:mi>SrTi</mml:mi> <mml:mn>18</mml:mn> </mml:msup> <mml:msub> <mml:mi mathvariant="norma

Jonathan Schmidt, Nicola A. Spaldin
Physical Review Letters
Machine Learning in Materials Science
article

Machine Learning-Enabled Ab Initio Study of the Isotope Effect in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msup> <mml:mi>SrTi</mml:mi> <mml:mn>18</mml:mn> </mml:msup> <mml:msub> <mml:mi mathvariant="norma

Jonathan Schmidt, Nicola A. Spaldin
article en

Abstract

We use the self-consistent harmonic approximation with machine learning interatomic potentials to calculate the effect of ^{18}O substitution on the properties of quantum paraelectric SrTiO_{3} (STO). We find that calculations including both quantum and anharmonic effects are able to reproduce the experimentally observed isotope effect, in which the replacement of ^{16}O by ^{18}O induces the ferroelectric state, and we demonstrate that the ferroelectric phase transition in ST^{18}O can be reproduced in a purely displacive description. We calculate the ferroelectric soft mode frequency as a function of volume, lattice parameters, and temperature for ST^{16}O and ST^{18}O and find that the phase space in which ST^{16}O shows quantum paraelectric behavior, while ST^{18}O becomes ferroelectric, is narrow. Our Letter shows that machine learning interatomic potentials enable temperature-dependent simulations that include quantum and anharmonic phonon effects and that quantitative prediction of the phase diagram in the case of STO is limited by the accuracy of the underlying electronic structure method.

Physical Review LettersVol. 136(10)
ETH Zurich (CH)
Openalex Percentile: Top 59%
Machine Learning in Materials Science
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.

Machine Learning-Enabled <i>Ab Initio</i> Study of the Isotope Effect in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msup> <mml:mi>SrTi</mml:mi> <mml:mn>18</mml:mn> </mml:msup> <mml:msub> <mml:mi mathvariant="norma — Jonathan Schmidt, Nicola A. Spaldin · Physical Review Letters (2026) | TGRS Research Map | TGRS