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

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Main Authors: Saini, Hardev S., Singh, Mukhtiyar P., Ali Hussain, Reshak, Prof. Dr., Kashyap, Manish K.
Other Authors: msphysik09@gmail.com
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
DFT
DMS
FPLAPW method
GGA+U
Spintronics
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35662
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spelling 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.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic DFT
DMS
FPLAPW method
GGA+U
Spintronics
spellingShingle 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
description Link to publisher's homepage at http://www.elsevier.com/
author2 msphysik09@gmail.com
author_facet 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
_version_ 1643797867500929024
score 13.222552

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