Orbital ordering and Jahn-Teller distortion in Perovskite ruthenate SrRuO3.
Local density approximation plus on-site Coulomb interaction U band structure calculations reveal that SrRuO3 exhibits a half-metallic ground state with an integer spin moment of 2.0 microB/SrRuO3. An associated tilting 4dt2g 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 half-metallic ground state.
Jeng
Horng-Tay
HT
Institute of Physics, Academia Sinica, Taipei 11529, Taiwan.
Lin
Shi-Hsin
SH
Hsue
Chen-Shiung
CS