Electronic and Magnetic Properties of the p-NPNN |
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Authors: | LUO Shi-Jun YAO Kai-Lun |
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Institution: | 1. Department of Physics, Huazhong University of Science and
Technology, Wuhan 430074, China
;2. Department of Basic Sciences, Hubei Automotive Industries
Institute, Shiyan 442002, China, and Department of Physics, Yanshan University, Qinhuangdao 066004, China
;3. International Center of Materials Physics, the Chinese Academy of Sciences, Shenyang 110015, China |
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Abstract: | In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radical
p-NPNN by employing density-functional theory with generalized gradient approximation (GGA) and local-spin density approximation (LSDA).
The density of states, the total energy, and the spin magnetic moment
are calculated. The calculations reveal that the δ-phase of p-NPNN
has a stable ferromagnetic ground state. It is found that an unpaired
electron in this compound is localized in a single occupied molecular
orbital (SOMO) constituted primarily of π*(NO) orbitals, and the
main contribution of the spin magnetic moment comes from the
π*(NO)
orbitals. By comparison, we find that the GGA is more suitable to describe
free radical systems than LSDA. |
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Keywords: | electronic structure ferromagnetic properties denstiy-functional theory |
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