Metal-metal bonding in the KSbO3-type oxides La4Ru6O19 and La3Ru3O11: A mechanism for band gap formation in t2g states

P. Khalifah, R. J. Cava

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The electronic structures of La3Ru3O11 and La4Ru6O19 were calculated using a LMTO-ASA-TB method. Although both compounds have similar conduction networks, La3Ru3O11 was found to have a very normal band structure while La4Ru6O19 showed many striking features. The t2g band is split into three portions of clearly defined orbital origin. The two highest-energy portions are extremely narrow (∼0.15 eV), and each have a capacity of only 1 electron per Ru atom. The highest portion of the t2g band is separated from the remainder of the band by a gap of 0.5 eV. All these features occur in the absence of Jahn-Teller distortions. The origin of the gap is instead found to lie in metal-metal bonding due to the unusually short Ru-Ru distance in La4Ru6O19 (2.5 Å vs 3.0 Å for La3Ru3O11).

Original languageEnglish (US)
Article number085111
Pages (from-to)851111-851116
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number8
StatePublished - Aug 15 2001

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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