Trimeron-phonon coupling in magnetite
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10247202" target="_blank" >RIV/61989100:27640/21:10247202 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/21:10247202
Result on the web
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.104303" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.104303</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.103.104303" target="_blank" >10.1103/PhysRevB.103.104303</a>
Alternative languages
Result language
angličtina
Original language name
Trimeron-phonon coupling in magnetite
Original language description
Using density functional theory, we study the lattice dynamical properties of magnetite (Fe3O4) in the hightemperature cubic and low-temperature monoclinic phases. The calculated phonon dispersion curves and density of states are compared with the available experimental data obtained by inelastic neutron, inelastic x-ray, and nuclear inelastic scattering. We find a very good agreement between the theoretical and experimental results for the monoclinic Cc structure revealing the strong coupling between the charge-orbital (trimeron) order and specific phonon modes. For the cubic phase, clear discrepancies arise due to fluctuation effects, which are not included in the calculation method. Despite this shortcoming, we argue that the main spectral features can be understood assuming that the strong trimeron-phonon coupling is extended above the Verwey transition, with lattice dynamics influenced by the short-range order instead of the average cubic structure. Our results indicate the validity of trimerons (and trimeron-phonon coupling) to explain the physics of magnetite much beyond their original formulation.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
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
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Volume of the periodical
103
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
104303
UT code for WoS article
000646540600001
EID of the result in the Scopus database
2-s2.0-85103860381