Djefal, A., Amari, S., Obodo, K. O. et al. (4 more authors) (2017) Half-Metallic Ferromagnetism in Double Perovskite Ca2CoMoO6 Compound:DFT + U Calculations. Spin. 1750009. ISSN 2010-3247
Abstract
A systematic investigation on magnetism and spin-resolved electronic properties in double perovskite Ca2CoMoO6 compound was performed by using the full-potential augmented plane wave plus local orbitals (APW+lo) method within the generalized gradient approximation (GGA-PBE) and GGA-PBE+U scheme. The stability of monoclinic phase (P2114) relative to the tetragonal (I487) and cubic (Fmm 225) phase is evaluated. We investigate the effect of Hubbard parameter Uon the ground-state structural and electronic properties of Ca2CoMoO6 compound. We found that the ferromagnetic ground state is the most stable magnetic configuration. The calculated spin-polarized band structures and densities of states indicate that the Ca2CoMoO6 compound is half-metallic (HM) and half-semiconductor (HSC) ferromagnetic (FM) semiconductor with a total magnetic moment of 6.0 using GGA-PBE and GGA-PBE+U, respectively. The Hubbard U parameter provides better description of the electronic structure. Using the Vampire code, an estimation of exchange couplings and magnetic Curie temperature is calculated. Further, our results regarding the magnetic properties of this compound reveal their ferromagnetic nature. The GGA-PBE+U approach provides better band gap results as compared to GGA-PBE approximation. These results imply that Ca2CoMoO6 could be a promising magnetic semiconductor for application in spintronic devices.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Keywords: | Density functional theory,electronic structure,ferromagnetism,GGA-PBE + U,half-metallicity,ordered double perovskite,spin-polarization |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 20 Apr 2018 13:50 |
Last Modified: | 16 Oct 2024 14:41 |
Published Version: | https://doi.org/10.1142/S2010324717500096 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1142/S2010324717500096 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:129924 |
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