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

Result code in 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>

Alternative codes found

RIV/00216208:11320/17:10369989

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - 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.)

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

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

Name of the periodical

Physical Review B

ISSN

2469-9950

e-ISSN

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Volume of the periodical

96

Issue of the periodical within the volume

19

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

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UT code for WoS article

000414955700002

EID of the result in the Scopus database

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