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Abstract:
Electronic structure calculations have been performed to explain the
difference in the electronic properties of two crystallographic forms of
BaRuO3. The calculations can explain the qualitatively different
resistivities of isoelectronic 4H- and 9R-BaRuO3 below 100 K. The
difference in symmetry between the hexagonal four-layer BaRuO3 and the
rhombohedral nine-layer compound allows the formation of a gap for the
later. The electronic structure of these hexagonal perovskites is
compared with the more familiar cubic perovskite CaRuO3.