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Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO
Badji Mokhtar Univ, Dept Phys, LNCTS Lab, Annaba, Algeria;Badji Mokhtar Univ, Dept Phys, LEREC Lab, Annaba, Algeria.
Badji Mokhtar Univ, Dept Phys, LNCTS Lab, Annaba, Algeria.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)ORCID iD: 0000-0002-3548-133x
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)ORCID iD: 0000-0002-6765-2084
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2019 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 475, p. 44-53Article in journal (Refereed) Published
Abstract [en]

Full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) is used to investigate the structural, electronic and magnetic properties of Fe and Ni (3d transition metal) substituted Rock-salt wide band gap insulator Mg1-xMxO (M = Fe, Ni). We have performed spin polarized calculations throughout this work with generalized gradient approximation (GGA) type exchange correlation functional. Additionally, the electronic structures and density of states are computed using modified Becke-Johnson (mBJ) potential based approximation with the inclusion of coulomb energy (U = 7 eV). Based on the Vegard's law and structural optimization, the lattice parameter and bulk modulus are found to be in good agreement with experimental values. Moreover, the analysis of electronic band structures reveals an insulating character for Ni substituted MgO while semiconducting and half-metallic character for Fe substituted case. It has been found that the p-d super-exchange interaction provides a ferromagnetic character due to the 3d transition metal impurities and oxygen atom. The observed p-d hybridization at the top of the valence band edge in this investigations could be useful for magneto-optic and spintronic applications.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2019. Vol. 475, p. 44-53
Keywords [en]
FP-LAPW, mBJ plus U, P-d exchange interaction, Half-metallic, Magnetic moment
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-378617DOI: 10.1016/j.jmmm.2018.11.065ISI: 000458152000008OAI: oai:DiVA.org:uu-378617DiVA, id: diva2:1295207
Funder
Swedish Research CouncilCarl Tryggers foundation Available from: 2019-03-11 Created: 2019-03-11 Last updated: 2019-03-11Bibliographically approved

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Banerjee, AmitavaChakraborty, SudipAhuja, Rajeev

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