Abstract: | |
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.
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License of this version: | CC BY 3.0 Unported - https://creativecommons.org/licenses/by/3.0/ |
Publication type: | Article |
Publishing status: | publishedVersion |
Publication date: | 2010 |
Keywords english: | 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 | Physik |
Controlled keywords(GND): | Konferenzschrift |
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