Abstract
We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca2Mn2O5 based on the first principle calculations. The calculations show that the ground state of Ca2Mn2O5 is a D-type anti-ferromagnetic structure with the anti-ferromagnetic spin coupling along the c-direction. The corresponding electronic structure of the D-type state is investigated, and the results display that Ca2Mn2O5 is an insulator with an indirect energy gap of ∼2.08 eV. By the partial density-of-state analysis, the valence band maximum is mainly contributed to by the O−2p orbitals and the conduction band minimum is contributed to by the O−2p and Mn−3d orbitals. Due to the Coulomb repulsion interaction between electrons, the density of state of Mn-3d is pulled to −6–−4.5 eV.
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