Local-phase framework for the BaTi1-xZrxO3 phase diagram: from ferroelectricity to dipolar glass
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00644109" target="_blank" >RIV/68378271:_____/25:00644109 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/kz7p-t99d" target="_blank" >https://doi.org/10.1103/kz7p-t99d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/kz7p-t99d" target="_blank" >10.1103/kz7p-t99d</a>
Alternative languages
Result language
angličtina
Original language name
Local-phase framework for the BaTi1-xZrxO3 phase diagram: from ferroelectricity to dipolar glass
Original language description
We apply a first-principles-based atomistic model to investigate the BaTi1−xZrxO3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning techniques, accurately captures the influence of Ti and Zr cations on their local environment and its evolution with composition and temperature. The computed phase diagram shows excellent agreement with existing experimental and theoretical data. Beyond reproducing known results, our analysis reveals that the behavior of the solid solution across different compositions and temperatures can be understood in terms of coexisting Ti cells with different symmetries, whose stability depends on the local B-site configuration. This local-phase-based approach provides a unified description of the distinct regions of the solid solution—including ferroelectric, relaxor, and dipolar glass phases—and captures the continuous evolution from one regime to another. Our findings demonstrate how atomic-level distortions drive the complex macroscopic behavior of the material.n
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
2025
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
112
Issue of the periodical within the volume
21
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
214105
UT code for WoS article
001643215500005
EID of the result in the Scopus database
2-s2.0-105026257702