Magnetic and electronic properties of Neptunium chalcogenides from GGA U SOC and DFT investigations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43932211" target="_blank" >RIV/49777513:23640/17:43932211 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jmmm.2017.01.073" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2017.01.073</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2017.01.073" target="_blank" >10.1016/j.jmmm.2017.01.073</a>
Alternative languages
Result language
angličtina
Original language name
Magnetic and electronic properties of Neptunium chalcogenides from GGA U SOC and DFT investigations
Original language description
First-principles calculations techniques were employed to explore the structural, electronic and magnetic properties of Neptunium chalcogenides (Np2X5, X = S, Se and Te). No experimental or theoretical studies of their physical properties have been previously reported in the literature. The presence of highly localized f states has requested the employment of the spin orbit coupling and GGA + U approach in order to describe correctly the f–f coupling. Np2X5 was found metallic with high magnetic character due to the Neptunium presence. Fermi surfaces of Np2Te5 have shown a greater electrical conductivity compared to Np2Se5 and Np2S5. The magnetic moment was found to be between 13.24 and 13.92 μB, principally induced by Np f and d-orbitals as well as the spin-polarization of the chalcogenes (Te, Se, S) induced by Np. Neptunium chalcogenides have shown interesting magnetic properties and should be manipulated with precaution due to their radioactive properties.
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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
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Continuities
O - Projekt operacniho programu
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN
0304-8853
e-ISSN
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Volume of the periodical
432
Issue of the periodical within the volume
JUN 15 2017
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
574-580
UT code for WoS article
000399601600086
EID of the result in the Scopus database
2-s2.0-85015329477