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
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Czech description
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Classification
Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database
CEP classification
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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
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EID of the result in the Scopus database
2-s2.0-85166969074