Electronic Structure and Half-Metallic Properties of Cubic Perovskite BaRu_1-XTi_xO₃ System

Abstract:

The electronic structures of the titanium-doped cubic perovskite ruthenates BaRu_1-xTi_xO₃ 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_0.25Ti_0.75O₃ 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.

• Periodical: Key Engineering Materials (Volume 519)
• Pages: 174-178
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.519.174
• Online since: July 2012
• Authors: Tong Wei Li, La Chen, Yang Wang, Jin Cang Zhang
• Keywords: BaRu_1-xTi_xO₃, Electronic Structure, First-Principle Calculations, Half-Metal

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