Journal
PHYSICAL REVIEW B
Volume 79, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.100403
Keywords
ab initio calculations; cerium compounds; doping profiles; ferromagnetic materials; superexchange interactions; vacancies (crystal)
Funding
- Korea Science and Engineering Foundation (KOSEF)
- National Research Laboratory (NRL) program
- CAPST
- KISTI
- Tenth Strategic Super-computing Program
- National Research Foundation of Korea [과C6A2003] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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The electronic and magnetic properties of CeO2 with various concentrations of oxygen vacancies have been studied by first-principles calculations within the LSDA+U method and were found to remarkably depend on the oxygen vacancy concentration. With increasing oxygen deficiency, the electrons left behind by oxygen removal not only localize on Ce 4f orbitals but also on the vacancy sites. This leads to the magnetic mechanism with both superexchange and polarization in the cases of heavy doping, effectively enhancing the stability of ferromagnetism. The study reveals the magnetic properties and associated magnetic mechanisms of CeO2 with the different oxygen deficiencies.
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