A new half-metallic ferromagnet K2Cr8O16 predicted by an ab-initio electronic structure calculation

The first-principles electronic structure calculation is carried out to predict that a chromium oxide K2Cr8O16 with the hollandite-type crystal structure should be a new half-metallic ferromagnet. We compare our results with recent experimental data which indicate the ferromagnetic-metal to ferromagnetic-insulator transition at T ∼ 90 K, as well as the paramagnetic-metal to ferromagnetic-metal transition at T ∼ 180 K. Based on the calculated electronic structures, we argue that the double-exchange mechanism is responsible for the observed saturated ferromagnetism and the formation of the incom... Mehr ...

Verfasser: Sakamaki, M.
Konishi, T.
Shirakawa, T.
Ohta, Y.
Dokumenttyp: status-type:publishedVersion
Erscheinungsdatum: 2010
Verlag/Hrsg.: Bristol : IOP Publishing Ltd.
Schlagwörter: Ab-initio electronic structure calculations / Charge gap / Chromium oxides / Double exchange mechanism / Electronic structure calculations / Experimental data / First-principles / Half-metallic ferromagnets / Hollandites / Long wavelength / Metal transition / Spinless fermion / Chromium / Electronic properties / Electronic structure / Ferromagnetic materials / Ferromagnetism / Magnets / Metal insulator transition / Strontium compounds / Superconducting materials / Crystal structure / ddc:530 / Konferenzschrift
Sprache: Englisch
Permalink: https://search.fid-benelux.de/Record/base-28676090
Datenquelle: BASE; Originalkatalog
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Link(s) : http://www.repo.uni-hannover.de/handle/123456789/1435

The first-principles electronic structure calculation is carried out to predict that a chromium oxide K2Cr8O16 with the hollandite-type crystal structure should be a new half-metallic ferromagnet. We compare our results with recent experimental data which indicate the ferromagnetic-metal to ferromagnetic-insulator transition at T ∼ 90 K, as well as the paramagnetic-metal to ferromagnetic-metal transition at T ∼ 180 K. Based on the calculated electronic structures, we argue that the double-exchange mechanism is responsible for the observed saturated ferromagnetism and the formation of the incommensurate, long-wavelength density wave of spinless fermions caused by the Fermi-surface nesting may be the origin of the opening of the charge gap. ; Ministry of Education, Culture, Sports, Science and Technology of Japan