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).
|Number of pages
|Physical Review B - Condensed Matter and Materials Physics
|Published - Aug 15 2001
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics