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Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results
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SYSNO ASEP 0577189 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results Author(s) Tröster, A. (AT)
Pils, J. (AT)
Bruckner, F. (AT)
Rychetský, Ivan (FZU-D) RID, ORCID
Verdi, C. (AU)
Schranz, W. (AT)Number of authors 6 Article number 144108 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 108, č. 14 (2023)Number of pages 10 s. Language eng - English Country US - United States Keywords strontium titanate ; domain wall polarization ; LGD ; rotopolar couplings ; nuclear quantum effects Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 001089582100005 EID SCOPUS 85177619629 DOI 10.1103/PhysRevB.108.144108 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2024 Electronic address https://doi.org/10.1103/PhysRevB.108.144108
Number of the records: 1