First-principles study on the electronic structure and magnetic properties of metallic antiferromagnet C7H3S2N2 |
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| Authors: | Y.L. Li K.L. Yao Z.L. Liu |
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| Affiliation: | 1. Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, PR China;2. International Center of Materials Physics, The Chinese Academy of Science, Shenyang 110015, PR China;3. CCAST(World Lab) P.O. Box 8730, Beijing 10080, PR China |
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| Abstract: | First-principles full potential linearized augmented plane wave (FPLAPW) calculations have been performed to study the electronic structure and the magnetic properties of 3-Cyanobenzo-1,3,2-dithiazolyl,C7H3S2N2. The density of states (DOS), the total energy of the cell, and the spontaneous magnetic moment of C7H3S2N2 were all calculated. The calculations reveal that the low-temperature phase of the compound C7H3S2N2 has a stable metal-antiferromagnetic ground state, and there exists an antiferromagnetically coupled interactions between the dithiazolyl radical(1), which is in good agreement with experiment. |
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| Keywords: | 71.15.Mb 74.25.Ha 74.25.Jb |
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