D-Type Anti-Ferromagnetic Ground State in Ca₂Mn₂O₅

【摘要】 We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca₂ Mn₂ O₅ based on the first principle calculations. The calculations show that the ground state of Ca₂ Mn₂ O₅ 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 Ca₂ Mn₂ O₅ 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.更多还原

【Abstract】 We study the electronic and magnetic properties of an oxygen-deficient perovskite Ca₂ Mn₂ O₅ based on the first principle calculations. The calculations show that the ground state of Ca₂ Mn₂ O₅ 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 Ca₂ Mn₂ O₅ 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.更多还原