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Anharmonicity of the antiferrodistortive soft mode in barium zirconate BaZrO3

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00574090" target="_blank" >RIV/68378271:_____/23:00574090 - isvavai.cz</a>

  • Result on the web

    <a href="https://hdl.handle.net/11104/0344448" target="_blank" >https://hdl.handle.net/11104/0344448</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1103/PhysRevB.108.014309" target="_blank" >10.1103/PhysRevB.108.014309</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Anharmonicity of the antiferrodistortive soft mode in barium zirconate BaZrO3

  • Original language description

    Barium zirconate (BaZrO3) is one of the very few perovskites that is claimed to retain an average cubic structure down to 0K, while being energetically very close to an antiferrodistortive phase obtained by condensation of a soft phonon mode at the R point of the Brillouin zone boundary. In this work, we report a combined experimental and theoretical study of the temperature dependence of this soft phonon mode. Inelastic neutron and x-ray scattering measurements on single crystals show that it softens substantially from 9.4meV at room temperature to 5.6meV at 2K. In contrast, the acoustic mode at the same R point is nearly temperature independent. The effect of the anharmonicity on the lattice dynamics is investigated nonperturbatively using direct dynamic simulations as well as a first-principles-based self-consistent phonon theory, including quantum fluctuations of the atomic motion.n

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database

  • CEP classification

  • OECD FORD branch

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

Result continuities

  • Project

    <a href="/en/project/EF16_019%2F0000760" target="_blank" >EF16_019/0000760: Solid State Physics for 21st century</a><br>

  • 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

    1

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    13

  • Pages from-to

    014309

  • UT code for WoS article

  • EID of the result in the Scopus database

    2-s2.0-85166969074