Abstract
We have investigated the spin and orbital moments of Ir-based double perovskites with 5dn (n = 3, 4, 5) states by local spin-density approximation with spin-orbital coupling and Hubbard correlation (LSDA+SOC+U). Our calculations reveal that the ratio of orbital to spin momentum Lz/Sz approaches to certain values for the double perovskites with different 5dn (n = 3, 4, 5) shell fillings. Based on d orbits, a spin-orbital coupling model with exchange splitting is proposed and it can well describe the ratio of angular momentums for the compounds. Our model calculations reveal that Lz/Sz is determined by the exchange splitting, spin-orbital coupling as well as the state of shell filling. Our model is well corroborated by the experiments and density-functional calculations.
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