About: Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide     Goto   Sponge   NotDistinct   Permalink

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  • 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 the doping 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 ferromagnetism in it with/without oxygen vacancy can be attributed to F-center mechanism/double exchange mechanism.
  • 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 the doping 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 ferromagnetism in it with/without oxygen vacancy can be attributed to F-center mechanism/double exchange mechanism. (en)
Title
  • Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide
  • Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide (en)
skos:prefLabel
  • Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide
  • Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide (en)
skos:notation
  • RIV/60076658:12520/13:43885149!RIV14-MSM-12520___
http://linked.open...avai/predkladatel
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ED2.1.00/01.0024)
http://linked.open...iv/cisloPeriodika
  • Neuveden
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
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  • 59310
http://linked.open...ai/riv/idVysledku
  • RIV/60076658:12520/13:43885149
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • DMS; Spintronics; FPLAPW method; DFT; GGA plus U (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [6F2147A729EF]
http://linked.open...i/riv/nazevZdroje
  • Computational Materials Science
http://linked.open...in/vavai/riv/obor
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 74
http://linked.open...iv/tvurceVysledku
  • Reshak, Ali Hussain
  • Kashyap, Manish K.
  • Saini, Hardev S.
  • Singh, Mukhtiyar
http://linked.open...ain/vavai/riv/wos
  • 000321051700016
issn
  • 0927-0256
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.commatsci.2013.02.029
http://localhost/t...ganizacniJednotka
  • 12520
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