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Defect driven spin state transition and the existence of half-metallicity in CoO
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Jawaharlal Nehru Ctr Adv Sci Res, Int Ctr Mat Sci, Bangalore 560064, Karnataka, India;Jawaharlal Nehru Ctr Adv Sci Res, Chem & Phys Mat Unit, Bangalore 560064, Karnataka, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-0074-1349
2019 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 31, no 11, article id 115602Article in journal (Refereed) Published
Abstract [en]

We unveil the native defect induced high spin to low spin state transition in Co+3 and half- metallicity in CoO. First principles calculations unravel that, defect density holds a key role in dictating the spin-state transition in Co+3 ion in CoO, and introducing the half-metallicity. Charge transfer in the vicinity of vacancy plane favors the stabilization and coexistence of bivalent Co+2 and trivalent Co+3 ion in CoO. We propose that defect engineering could serve as a route to design the half metallicity in transition metal mono-oxides.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2019. Vol. 31, no 11, article id 115602
Keywords [en]
half-metallicty, transition metal oxides, spin state transition
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-376709DOI: 10.1088/1361-648X/aafd11ISI: 000456850300002PubMedID: 30625423OAI: oai:DiVA.org:uu-376709DiVA, id: diva2:1288577
Funder
Swedish Research CouncilGöran Gustafsson Foundation for promotion of scientific research at Uppala University and Royal Institute of TechnologyCarl Tryggers foundation Swedish National Infrastructure for Computing (SNIC)Available from: 2019-02-13 Created: 2019-02-13 Last updated: 2019-02-13Bibliographically approved

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Negi, Devendra SinghRusz, Jan

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