Understanding the Mossbauer spectrum of magnetite below the Verwey transition: ab initio calculations, simulation, and experiment

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F17%3A00483567" target="_blank" >RIV/68378271:_____/17:00483567 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/17:10369989

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.96.195124" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.96.195124</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.96.195124" target="_blank" >10.1103/PhysRevB.96.195124</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Understanding the Mossbauer spectrum of magnetite below the Verwey transition: ab initio calculations, simulation, and experiment

Popis výsledku v původním jazyce

Magnetite is often the subject of Mossbauer spectroscopy experiments either as a part of fundamental research of this compound or during various geological studies. However, the complicated structure of the low-temperature phase of magnetite exhibits 24 crystallographic iron sites, which presents a considerable obstruction for spectrum interpretation. In this work, we carried out ab initio calculations to obtain a complete set of hyperfine parameters of all the sites, and we used these parameters to simulate the corresponding Mossbauer spectrum. Simulation analysis suggested an approximation of the spectrum by four sextets. Parameters of these four sextets were calculated, and the approximation was shown to be appropriate. Further, the Mossbauer spectrum of a high-quality synthetic single crystal of magnetite was measured at 4 K, allowing for a comparison of the theoretical results with the experimental data. Finally, the four-sextet approximation was successfully applied to fit the measured spectrum.

Název v anglickém jazyce

Understanding the Mossbauer spectrum of magnetite below the Verwey transition: ab initio calculations, simulation, and experiment

Popis výsledku anglicky

Magnetite is often the subject of Mossbauer spectroscopy experiments either as a part of fundamental research of this compound or during various geological studies. However, the complicated structure of the low-temperature phase of magnetite exhibits 24 crystallographic iron sites, which presents a considerable obstruction for spectrum interpretation. In this work, we carried out ab initio calculations to obtain a complete set of hyperfine parameters of all the sites, and we used these parameters to simulate the corresponding Mossbauer spectrum. Simulation analysis suggested an approximation of the spectrum by four sextets. Parameters of these four sextets were calculated, and the approximation was shown to be appropriate. Further, the Mossbauer spectrum of a high-quality synthetic single crystal of magnetite was measured at 4 K, allowing for a comparison of the theoretical results with the experimental data. Finally, the four-sextet approximation was successfully applied to fit the measured spectrum.

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

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

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

96

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000414955700002

EID výsledku v databázi Scopus

—