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: | |
---|---|
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-29086124 |
Datenquelle: | BASE; Originalkatalog |
Powered By: | BASE |
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