First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium |
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Authors: | KL Yao LH Yu ZL Liu |
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Institution: | 1. Department of Physics and State Key Laboratory of Laser Technology, Huazhong University of Science and Technology, WuHan 430074, China;2. International Center of Material Physics, Chinese Academy of Science, ShengYang 110015, China |
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Abstract: | The electronic structure and magnetic properties of the trans-tetrachloro-bis-(pyridine)-rhenium compound with the Re atom as the metallic magnetic center, were studied using the full potential linearized augmented plane wave method (FP-LAPW) within the density functional theory. The calculated total energies revealed that the compound has a stable antiferromagnetic (AFM) ground state, which is in agreement with the experiment. The band structure of the compound has a semiconductor character. The calculated magnetic moment per molecule is 3.00 μB, the magnetic moments are mainly from the Re atoms with a 5d3 electronic configuration. The AFM interaction between ferromagnetically coupled Re atom layers passes through the p orbitals of the Cl ligands near Re atoms. |
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Keywords: | 71 20 &minus b 75 50 Xx 31 15 Ew |
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