Search

In this paper, the electronic structure, magnetic properties and half-metallicity of the CaMnO 3 /BaTiO 3 superlattice are investigated by employing the first-principle calculation based on density functional theory within the GGA or GGA + U exchange-correlation functional. The CaMnO 3 /BaTiO 3 superlattice is constructed by the cubic CaMnO 3 and the tetragonal ferroelectric BaTiO 3 growing alternately along (0 0 1) direction. The cubic CaMnO 3 presents a robust half-metallicity and a metastable ferromagnetic phase. Its magnetic moment is an integral number of 3.000 μ B per unit cell. However, the CaMnO 3 /BaTiO 3 superlattice has a stable ferromagnetic phase, for which the magnetic moment is 12.000 μ B per unit cell. It also retains the robust half-metallicity which mainly results from the strong hybridization between Mn and O atoms. The results show that the constructed CaMnO 3 /BaTiO 3 superlattice exhibits superior magnetoelectric properties. It may provide a theoretical reference for the design and preparation of new multiferroic materials. [ABSTRACT FROM AUTHOR]