Spin-orbital coupling and magnetic properties of Ir-based double perovskites with different 5dn (n = 3, 4, 5) states |
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| Authors: | Yong-Feng Li Kai-Cheng Zhang Yong Liu |
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| Institution: | 1. School of Science, Inner Mongolia University of Science and Technology, Baotou 014010, China;2. Key laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science and Technology, Baotou 014010, China;3. College of Mathematics and Physics, Bohai University, Jinzhou 121013, China;4. State Key Laboratory of Metastable Materials Science & Technology and College of Science, Yanshan University, Qinhuangdao, Hebei 066004, China |
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| Abstract: | We have investigated the spin and orbital moments of Ir-based double perovskites with (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 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 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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| Keywords: | Spin-orbital coupling Magnetic moment Hubbard correlation First-principles calculation |
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