Metal-metal bonding in the (formula presented)-type oxides (formula presented) and (formula presented) A mechanism for band gap formation in (formula presented) states

P. Khalifah, Robert Joseph Cava

Research output: Contribution to journalArticle

1 Scopus citations

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 languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number8
DOIs
StatePublished - Jan 1 2001

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Metal-metal bonding in the (formula presented)-type oxides (formula presented) and (formula presented) A mechanism for band gap formation in (formula presented) states'. Together they form a unique fingerprint.

  • Cite this