Orbital Ordering and Jahn-Teller Distortion in Perovskite RuthenateSrRuO3

Horng-Tay Jeng, Shi-Hsin Lin, Chen-Shiung Hsue
2006 Physical Review Letters  
Local density approximation plus on-site Coulomb interaction U band structure calculations reveal that SrRuO 3 exhibits a half-metallic ground state with an integer spin moment of 2:0 B =SrRuO 3 . An associated tilting 4dt 2g orbital ordering on a Ru sublattice is observed under the on-site Coulomb interaction U in the presence of lattice distortion. This finding unravels the on-site Coulomb correlation as the driving force of the 4d orbital ordering and Jahn-Teller distortion as well as of the
more » ... n as well as of the half-metallic ground state.
doi:10.1103/physrevlett.97.067002 pmid:17026190 fatcat:s2un5rktdvfbxcoyaoc4itgr6a