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The first-principle method based on the density functional theory(DFT) was performed to investigate the crystal structural characteristics of highly Si-doped (Ru1-xSix)O2(x=0,0.125,0.25,0.375 and 0.5). The phase analysis of Si-doped RuO2 evidently proves that the high concentrated Si solid solutions are achieved by thermal decomposition with proper annealing process. The band structures show that the highly Si-doped RuO2 always maintains metallic nature. The density of states suggests that the electrical conductive-hosts originate from Ru-4d and O-2p electrons, along with small amount Si-3p electrons. The descending of electrical conductivity of Si-doped (Ru1-xSix)O2 abides by the single exponential attenuation trend with increasing Si doping. © All Right Reserved.
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CIESC Journal
ISSN: 0438-1157
Year: 2018
Issue: 8
Volume: 69
Page: 3717-3723
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 3
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