Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885149" target="_blank" >RIV/60076658:12520/13:43885149 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S092702561300133X" target="_blank" >http://www.sciencedirect.com/science/article/pii/S092702561300133X</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2013.02.029" target="_blank" >10.1016/j.commatsci.2013.02.029</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide

Popis výsledku v původním jazyce

The present work explores the electronic and magnetic properties of Ce1-xFexO2 (x = 0.125 and 0.06) with and without oxygen vacancies by full potential linear augmented plane wave method (FPLAPW) based on density functional theory (DFT). An on-site Coulomb correction to the standard generalized gradient approximation (GGA) is used to describe exact exchange-correlation potential. The resulting GGA+U formalism, leads to the results comparable to realistic experiment. The calculated results show that thedoping of Fe-atom induces the ferromagnetism in CeO2 with and without oxygen vacancy. Moreover, the studied compound retains half metallicity at both dopant concentrations with 100% spin polarization at Fermi level (E-F). The emergence of ferromagnetismin it with/without oxygen vacancy can be attributed to F-center mechanism/double exchange mechanism.

Název v anglickém jazyce

Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide

Popis výsledku anglicky

The present work explores the electronic and magnetic properties of Ce1-xFexO2 (x = 0.125 and 0.06) with and without oxygen vacancies by full potential linear augmented plane wave method (FPLAPW) based on density functional theory (DFT). An on-site Coulomb correction to the standard generalized gradient approximation (GGA) is used to describe exact exchange-correlation potential. The resulting GGA+U formalism, leads to the results comparable to realistic experiment. The calculated results show that thedoping of Fe-atom induces the ferromagnetism in CeO2 with and without oxygen vacancy. Moreover, the studied compound retains half metallicity at both dopant concentrations with 100% spin polarization at Fermi level (E-F). The emergence of ferromagnetismin it with/without oxygen vacancy can be attributed to F-center mechanism/double exchange mechanism.

Druh

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

CEP obor

BO - Biofyzika

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

2013

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

74

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

114-118

Kód UT WoS článku

000321051700016

EID výsledku v databázi Scopus

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