Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00562213" target="_blank" >RIV/68378271:_____/22:00562213 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/PhysRevMaterials.6.094408" target="_blank" >https://doi.org/10.1103/PhysRevMaterials.6.094408</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevMaterials.6.094408" target="_blank" >10.1103/PhysRevMaterials.6.094408</a>
Alternative languages
Result language
angličtina
Original language name
Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields
Original language description
We investigate the properties of hard antiphase boundaries in SrTiO3 using machine-learned force fields. In contrast to earlier findings based on standard ab initio methods, for all pressures up to 120kbar the observed domain wall pattern maintains an almost perfect Néel character in quantitative agreement with Landau-Ginzburg-Devonshire theory, and the in-plane polarization P3 shows no tendency to decay to zero. Together with the switching properties of P3 under reversal of the Néel order parameter component, this provides hard evidence for the presence of rotopolar couplings. The present approach overcomes the severe limitations of ab initio simulations of wide domain walls and opens avenues toward concise atomistic predictions of domain-wall properties even at finite temperatures.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review Materials
ISSN
2475-9953
e-ISSN
2475-9953
Volume of the periodical
6
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
094408
UT code for WoS article
000860268000001
EID of the result in the Scopus database
2-s2.0-85139043752