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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

  • 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