Abstract: The electronical properties of a kind of anti-ferromagnetic Co-based layered compound oxide Ca2Co2O5 have been investigated by the pseodopotential as well as the plane wave function method. The results show that there are five sub-bands for spin up and down electrons, the bands near Fermi energy are many which show wider allocation. The spin up electrons forms semiconductor type band structure with indirect band gap of 0.0112 eV; nevertheless the spin down electrons forms the metallic band structure. The s electrons form density of states least, the p state electrons form density of state more and the d state electrons form density of state most. The electrons of the CaCoO sub-layer contribute to the system much more than that of the electrons of CoO sub-layer. The Ca electrons contribute to density of state far from Fermi level, the Co electrons contribute to density of states near Fermi level, and the O electrons form bands near Fermi level as well as -19 eV. The Co d and O p electrons contribute to electronic properties of the anti-ferromagnetic Co-based layered oxide Ca2Co2O5.

Key words: Materials, Ca2Co2O5, Anti-ferromagnetic, Electronical properties