Combining macroscopic and diffraction methods we have studied the electric, magnetic and struc- tural properties of RE_(1-x)Ca_xTiO_3 (RE=Y, Er, Lu) focusing on the concentration range near the metal-insulator transition. The insulating phase, which
is stabilized by a smaller rare-earth ionic ra- dius, exhibits charge order with a predominant occupation of the dxy orbital. The charge and orbital ordering explains the broad stability range of the insulating state in RE_(1-x)Ca_xTiO_3 with smaller rare-earth ions. The strong modulation of the Ti-O bond distances indicates sizeable modulation of the electric charge.
Combining infrared reflectivity, transport, susceptibility and several diffraction techniques, we find compelling evidence that CaCrO3 is a rare case of a metallic and antiferromagnetic transition-metal oxide with a three-dimensional electronic struc
ture. LSDA calculations correctly describe the metallic behavior as well as the anisotropic magnetic ordering pattern of C type: The high Cr valence state induces via sizeable pd hybridization remarkably strong next-nearest neighbor interactions stabilizing this ordering. The subtle balance of magnetic interactions gives rise to magneto-elastic coupling, explaining pronounced structural anomalies observed at the magnetic ordering transition.
