Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspective
The formation of magnetic moment due to the dopants with p-orbital (d-orbital) is named d0 (d −) magnetism, where the ion without (with) partially filled d states is found to be responsible for the observed magnetic properties. To study the origin of magnetism at a fundamental electronic level in su...
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| Format: | Article |
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AIP Publishing LLC
2011-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.3625411 |
| _version_ | 1818154145369030656 |
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| author | Vinit Sharma Ghanshyam Pilania J. E. Lowther |
| author_facet | Vinit Sharma Ghanshyam Pilania J. E. Lowther |
| author_sort | Vinit Sharma |
| collection | DOAJ |
| description | The formation of magnetic moment due to the dopants with p-orbital (d-orbital) is named d0 (d −) magnetism, where the ion without (with) partially filled d states is found to be responsible for the observed magnetic properties. To study the origin of magnetism at a fundamental electronic level in such materials, as a representative case, we theoretically investigate ferromagnetism in MgO doped with transition metal (Mn) and non-metal (C). The generalized gradient approximation based first-principles calculations are used to investigate substitutional doping of metal (Mn) and non-metal (C), both with and without the presence of neighboring oxygen vacancy sites. Furthermore, the case of co-doping of (Mn, C) in MgO system is also investigated. It is observed that the oxygen vacancies do not play a role in tuning the ferromagnetism in presence of Mn dopants, but have a significant influence on total magnetism of the C doped system. In fact, we find that in MgO the d0 magnetism through C doping is curtailed by pairing of the substitutional dopant with naturally occurring O vacancies. On the other hand, in case of (Mn, C) co-doped MgO the strong hybridization between the C (2p) and the Mn(3d) states suggests that co-doping is a promising approach to enhance the ferromagnetic coupling between the nearest-neighboring dopant and host atoms. Therefore, (Mn,C) co-doped MgO is expected to be a ferromagnetic semiconductor with long ranged ferromagnetism and high Curie temperature. |
| first_indexed | 2024-12-11T14:21:51Z |
| format | Article |
| id | doaj.art-1da6689a84ce488587ffd8af02f069c9 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-11T14:21:51Z |
| publishDate | 2011-09-01 |
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| spelling | doaj.art-1da6689a84ce488587ffd8af02f069c92022-12-22T01:02:51ZengAIP Publishing LLCAIP Advances2158-32262011-09-0113032129032129-1210.1063/1.3625411029103ADVFerromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspectiveVinit Sharma0Ghanshyam Pilania1J. E. Lowther2School of Physics and DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg, 2050 South AfricaChemical, Materials, and Biomolecular Engineering, Institute of Materials Science University of Connecticut, Storrs, CT 06269, USASchool of Physics and DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg, 2050 South AfricaThe formation of magnetic moment due to the dopants with p-orbital (d-orbital) is named d0 (d −) magnetism, where the ion without (with) partially filled d states is found to be responsible for the observed magnetic properties. To study the origin of magnetism at a fundamental electronic level in such materials, as a representative case, we theoretically investigate ferromagnetism in MgO doped with transition metal (Mn) and non-metal (C). The generalized gradient approximation based first-principles calculations are used to investigate substitutional doping of metal (Mn) and non-metal (C), both with and without the presence of neighboring oxygen vacancy sites. Furthermore, the case of co-doping of (Mn, C) in MgO system is also investigated. It is observed that the oxygen vacancies do not play a role in tuning the ferromagnetism in presence of Mn dopants, but have a significant influence on total magnetism of the C doped system. In fact, we find that in MgO the d0 magnetism through C doping is curtailed by pairing of the substitutional dopant with naturally occurring O vacancies. On the other hand, in case of (Mn, C) co-doped MgO the strong hybridization between the C (2p) and the Mn(3d) states suggests that co-doping is a promising approach to enhance the ferromagnetic coupling between the nearest-neighboring dopant and host atoms. Therefore, (Mn,C) co-doped MgO is expected to be a ferromagnetic semiconductor with long ranged ferromagnetism and high Curie temperature.http://dx.doi.org/10.1063/1.3625411 |
| spellingShingle | Vinit Sharma Ghanshyam Pilania J. E. Lowther Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspective AIP Advances |
| title | Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspective |
| title_full | Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspective |
| title_fullStr | Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspective |
| title_full_unstemmed | Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspective |
| title_short | Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: A density functional perspective |
| title_sort | ferromagnetism in iv main group element c and transition metal mn doped mgo a density functional perspective |
| url | http://dx.doi.org/10.1063/1.3625411 |
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