Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884014" target="_blank" >RIV/60076658:12520/12:43884014 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmmm.2011.11.050" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2011.11.050</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2011.11.050" target="_blank" >10.1016/j.jmmm.2011.11.050</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study

Popis výsledku v původním jazyce

The current study investigates the structural, elastic, electronic and optical properties of CeO2, PrO2 and TbO2 using the full potential (linearized) augmented plane wave plus local orbital method within the Wu-Cohen generalized gradient approximation (GGA) with Hubbard (U) correction and spin-orbit coupling (SOC). The GGA+U implementation lead us to describe correctly the relativistic effect on 4f electrons for CeO2. We clarify that the inclusion of the Hubbard U parameter and the spin-orbit couplingare responsible for the ferromagnetic insulating of PrO2 and TbO2. The magnetic description is achieved by the spin-density contours and magnetic moment calculations, where we show the polarization of oxygen atoms from the rare earth atoms. The mechanical stability is shown via the elastic constants calculations. The optical properties, namely the dielectric function and the reflectivity are calculated for radiation up to 12 eV, giving interesting optoelectronic properties to these dioxi

Název v anglickém jazyce

Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study

Popis výsledku anglicky

The current study investigates the structural, elastic, electronic and optical properties of CeO2, PrO2 and TbO2 using the full potential (linearized) augmented plane wave plus local orbital method within the Wu-Cohen generalized gradient approximation (GGA) with Hubbard (U) correction and spin-orbit coupling (SOC). The GGA+U implementation lead us to describe correctly the relativistic effect on 4f electrons for CeO2. We clarify that the inclusion of the Hubbard U parameter and the spin-orbit couplingare responsible for the ferromagnetic insulating of PrO2 and TbO2. The magnetic description is achieved by the spin-density contours and magnetic moment calculations, where we show the polarization of oxygen atoms from the rare earth atoms. The mechanical stability is shown via the elastic constants calculations. The optical properties, namely the dielectric function and the reflectivity are calculated for radiation up to 12 eV, giving interesting optoelectronic properties to these dioxi

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

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

Rok uplatnění

2012

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

324

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

1397-1405

Kód UT WoS článku

000299010100024

EID výsledku v databázi Scopus

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