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We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca_2 Mn_2 O_5 based on the first principle calculations. The calculations show that the ground state of Ca_2 Mn_2 O_5 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 Ca_2 Mn_2 O_5 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-2 p orbitals and the conduction band minimum is contributed to by the O-2 p and Mn-3 d orbitals. Due to the Coulomb repulsion interaction between electrons, the density of state of Mn-3 d is pulled to-6--4.5 eV.
We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca 2 Mn 2 O 5 based on the first principle calculations. The calculations show that the ground state of Ca 2 Mn 2 O 5 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 Ca 2 Mn 2 O 5 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-2 p orbitals and the conduction band minimum is contributed to by the O-2 p and Mn-3 d orbitals. Due to the Coulomb repulsion interaction between electrons, the density of state of Mn-3 d was pulled to-6--4.5 eV.