Magnetic and electronic properties of Neptunium chalcogenides from GGA U SOC and DFT investigations

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Magnetic and electronic properties of Neptunium chalcogenides from GGA U SOC and DFT investigations

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Magnetic and electronic properties of Neptunium chalcogenides from GGA U SOC and DFT investigations

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

O - Projekt operacniho programu

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

ISSN

0304-8853

e-ISSN

—

Svazek periodika

432

Číslo periodika v rámci svazku

JUN 15 2017

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

574-580

Kód UT WoS článku

000399601600086

EID výsledku v databázi Scopus

2-s2.0-85015329477