Abstract
The magnetic and electronic properties of BaRuO were investigated by the ab initio and model calculations. It is shown that nonmagnetic ground state of the one-third Ru ions is not due to the correlation effects. It is rather caused by the charge disproportionation between crystallographically different Ru and the molecular orbital formation in the Ru's trimer.
- Received 28 June 2012
DOI:https://doi.org/10.1103/PhysRevB.86.064429
©2012 American Physical Society