Orbital order and ferrimagnetic properties of the new compound Sr8CaRe3Cu4O24
نویسندگان
چکیده
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 μB/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. 75.30.Et, 75.10.Jm, 75.10.-b, 71.70.Gm
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تاریخ انتشار 2004