Trimeron-phonon coupling in magnetite

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27740/21:10247202

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Trimeron-phonon coupling in magnetite

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Trimeron-phonon coupling in magnetite

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical review B

ISSN

2469-9950

e-ISSN

—

Svazek periodika

103

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

104303

Kód UT WoS článku

000646540600001

EID výsledku v databázi Scopus

2-s2.0-85103860381