Electronic structure ofCa2RuO4:A comparison with the electronic structures of other ruthenates

L. M. Woods
2000 Physical Review B (Condensed Matter)  
Density-functional calculations are used to study the electronic and magnetic structures of Ca 2 RuO 4 . It is found that the magnetic and structural degrees of freedom are strongly coupled. It is also found that the electronic structure near the Fermi level is described by the antibonding Ru 4d and O 2p bands as is the case for other 4d Ruddlesden-Popper materials. The distortion of the lattice has a pronounced effect on the magnetic ordering and localization of the carriers. The calculations
more » ... ive a good estimate of the magnetic moment and they indicate that there is a magnetic instability in this compound.
doi:10.1103/physrevb.62.7833 fatcat:r6en4ugulzbutg7xlm7gn7yqba