Theoretical study on magnetic ground state in the perovskite CeCoO3

The unrestricted Hartree–Fock approximation on a realistic multiband lattice model has been applied to study the various spin states of cobalt perovskite CeCoO3. We have studied various magnetically ordered states of an enlarged double cell, including the low-spin state (t2g6eg1), high-spin state (t2g5eg2), as well as all combinations among the two states. Our results show that the magnetic ground state mainly depends on the competition between the crystal field strength Dq and Hund's coupling j, For a fixed j, the magnetic ground state is the high-spin antiferromagnetically ordered state.