Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00577189" target="_blank" >RIV/68378271:_____/23:00577189 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/PhysRevB.108.144108" target="_blank" >https://doi.org/10.1103/PhysRevB.108.144108</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.108.144108" target="_blank" >10.1103/PhysRevB.108.144108</a>
Alternative languages
Result language
angličtina
Original language name
Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results
Original language description
Recently, the emergence of polarity of so-called hard antiphase boundaries in strontium titanate was investigated using atomistic simulations based on machine-learned force fields. Comparing the resulting order parameter (OP) and polarization profiles to those obtained from numerical solutions based on a well-established Landau-Ginzburg-Devonshire (LGD) parametrization produces good agreement of the structural OP amplitudes but fails dramatically in reproducing the shape and pressure behavior of the domain wall (DW) polarization. A semiquantitative agreement can be restored by adding so-called rotopolar couplings to the LGD potential and by considering the effects of nuclear quantum fluctuations. Our results illustrate the importance of accounting for nuclear quantum effects beyond standard atomistic approaches in the investigation of DW properties.
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
2023
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 B
ISSN
2469-9950
e-ISSN
2469-9969
Volume of the periodical
108
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
144108
UT code for WoS article
001089582100005
EID of the result in the Scopus database
2-s2.0-85177619629