Abstract
The electronic structures of (formula presented) and (formula presented) were calculated using a LMTO-ASA-TB method. Although both compounds have similar conduction networks, (formula presented) was found to have a very normal band structure while (formula presented) showed many striking features. The (formula presented) 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 (formula presented) 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 (formula presented) (formula presented) vs (formula presented) for (formula presented)
Original language | English (US) |
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Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 64 |
Issue number | 8 |
DOIs | |
State | Published - 2001 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics