Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
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Volume of the periodical
74
Issue of the periodical within the volume
Neuveden
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
5
Pages from-to
114-118
UT code for WoS article
000321051700016
EID of the result in the Scopus database
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