Half-metallic properties of perovskite BaCrO3 and BaCr0.5Ti0.5O3 superlattice: LSDA plus U calculations

Under the local-spin density approximation method plus on-site coulomb interaction U correction (LSDA+U), the BaCrO3 in the perovskite structure is found to be half-metallic ferromagnet with an integral magnet moment of 2.000 Bohr magnetons (mu B) per unit. The feasibility of constructing the BaCr0.5Ti0.5O3 superlattice to stabilize the perovskite phase for the BaCrO3 is theoretically explored. Additionally, the influence of screened parameters U on the electronic structures and magnet moments of the perovskite BaCrO3 and BaCr0.5Ti0.5O3 superlattice is expounded. (c) 2009 American Institute of Physics. [DOI: 10.1063/1.3182721]