Orbital order and ferrimagnetic properties of the new compound Sr₈ Ca Re₃ Cu₄ O₂₄

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By means of the LSDA+U method and the Green function method, we investigate the electronic and magnetic properties of the new material of Sr₈CaRe₃Cu₄O₂₄. Our LSDA+U calculation shows that this system is an insulator with a net magnetic moment of 1.01 μ B/f.u., which is in good agreement with the experiment. Magnetic moments are mainly located at Cu atoms, and the magnetic moments of neighboring Cu sites align anti-parallel. It is the non-magnetic Re atoms that induce an orbital order of d electrons of Cu atoms, which is responsible for the strong exchange interaction and the high magnetic transition temperature. Based on the LSDA+U results, we introduce an effective model for the spin degrees of freedom, and investigate the finite-temperature properties by the Green function method. The obtained results are consistent with the experimental results, indicating that the spin-alternating Heisenberg model is suitable for this compound.