Study of the electronic structure and half-metallicity of CaMnO3/BaTiO3 superlattice

•Employing the first-principles calculation, the electronic properties of the CaMnO3/BaTiO3 superlattice are investigated.•The cubic CaMnO3 presents a robust half-metallicity and a metastable ferromagnetic phase.•The CaMnO3/BaTiO3 superlattice retains the robust half-metallicity and shows stable ferromagnetic phase.

In this paper, the electronic structure, magnetic properties and half-metallicity of the CaMnO3/BaTiO3 superlattice are investigated by employing the first-principle calculation based on density functional theory within the GGA or GGA + U exchange-correlation functional. The CaMnO3/BaTiO3 superlattice is constructed by the cubic CaMnO3 and the tetragonal ferroelectric BaTiO3 growing alternately along (0 0 1) direction. The cubic CaMnO3 presents a robust half-metallicity and a metastable ferromagnetic phase. Its magnetic moment is an integral number of 3.000 μB per unit cell. However, the CaMnO3/BaTiO3 superlattice has a stable ferromagnetic phase, for which the magnetic moment is 12.000 μB 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 CaMnO3/BaTiO3 superlattice exhibits superior magnetoelectric properties. It may provide a theoretical reference for the design and preparation of new multiferroic materials.

Graphical abstractThe CaMnO3/BaTiO3 superlattice shows robust half-metallicity and the energy gap in minority spin channel enlarges within the GGA + U method.Figure optionsDownload full-size imageDownload as PowerPoint slide