2000 年 69 巻 2 号 p. 526-531
A local-density electronic-band-structure calculation was performed for pyrochlore ruthenium oxides A2Ru2O7 (A = Bi, Tl and Y). As a general feature, these pyrochlores have band structure composed of antibonding states of Ru 4d (t2g) and O 2p orbitals near the Fermi energy (EF) analogous to the layered perovskite superconductor Sr2RuO4. It was found that effects of A ion's orbitals to the band structure near EF are quite important in the pyrochlores. Specifically in Tl2Ru2O7, bands which consist of antibonding states of Tl 6s and O 2p orbitals exist with nearly half-fillings. A tight-binding model shows an energy-gap formation of the Tl-O bands with an orthorhombic lattice distortion. The calculated result suggests importance of coupling between electronic and lattice instabilities, which may be a clue to understand metal-insulator transition observed in Tl2Ru2O7.
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