Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide
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2014
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my.unimap-356622014-06-18T01:37:24Z Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide Saini, Hardev S. Singh, Mukhtiyar P. Ali Hussain, Reshak, Prof. Dr. Kashyap, Manish K. msphysik09@gmail.com maalidph@yahoo.co.uk manishdft@gmail.com DFT DMS FPLAPW method GGA+U Spintronics Link to publisher's homepage at http://www.elsevier.com/ The present work explores the electronic and magnetic properties of Ce 1-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 (EF). The emergence of ferromagnetism in it with/without oxygen vacancy can be attributed to F-center mechanism/double exchange mechanism. 2014-06-18T01:37:24Z 2014-06-18T01:37:24Z 2013 Article Computational Materials Science, vol. 74, 2013, pages 114-118 0927-0256 http://www.sciencedirect.com/science/article/pii/S092702561300133X http://dspace.unimap.edu.my:80/dspace/handle/123456789/35662 10.1016/j.commatsci.2013.02.029 en Elsevier B.V. |
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DFT DMS FPLAPW method GGA+U Spintronics |
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DFT DMS FPLAPW method GGA+U Spintronics Saini, Hardev S. Singh, Mukhtiyar P. Ali Hussain, Reshak, Prof. Dr. Kashyap, Manish K. Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide |
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Link to publisher's homepage at http://www.elsevier.com/ |
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msphysik09@gmail.com |
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msphysik09@gmail.com Saini, Hardev S. Singh, Mukhtiyar P. Ali Hussain, Reshak, Prof. Dr. Kashyap, Manish K. |
| format |
Article |
| author |
Saini, Hardev S. Singh, Mukhtiyar P. Ali Hussain, Reshak, Prof. Dr. Kashyap, Manish K. |
| author_sort |
Saini, Hardev S. |
| title |
Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide |
| title_short |
Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide |
| title_full |
Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide |
| title_fullStr |
Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide |
| title_full_unstemmed |
Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide |
| title_sort |
accounting oxygen vacancy for half-metallicity and magnetism in fe-doped ceo2 dilute magnetic oxide |
| publisher |
Elsevier B.V. |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/35662 |
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1643797867500929024 |