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- W2000591498 abstract "The electronic structures of the titanium-doped cubic perovskite ruthenates BaRu 1-x Ti x O 3 with x=0.125, 0.25, 0.375, 0.5, 0.625, 0.75, and 0.875 are investigated using the spin-polarized density functional theory within the pseudopotential plane wave method. It is found that a half-metallic phase appears in the 0.75- and 0.875-doped systems, and the origin of half-metallic property is the decrease of t 2g bandwidth of Ru 4d states with the increase in x. In addition, the energy gap of BaRu 0.25 Ti 0.75 O 3 is as large as 1.7 eV at the Fermi level in the up-spin density of states, which suggests a stable half-metallic phase can be obtained in the present systems." @default.
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- W2000591498 date "2012-07-01" @default.
- W2000591498 modified "2023-09-23" @default.
- W2000591498 title "Electronic Structure and Half-Metallic Properties of Cubic Perovskite BaRu<sub>1-X</sub>Ti<sub>x</sub>O<sub>3</sub> System" @default.
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- W2000591498 doi "https://doi.org/10.4028/www.scientific.net/kem.519.174" @default.
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