Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1803679 | Journal of Magnetism and Magnetic Materials | 2009 | 5 Pages |
Abstract
First-principles calculations have been performed to study the electronic structure, the metallic and magnetic properties of Cu(2,5-dmpz)Cl2. The calculations are based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and the full-potential-linearized-augmented plane wave (FPLAPW) method. The total energy, magnetic moment, density of states (DOS) and electronic band structure are calculated. The results reveal that the compound has a stable semiconductive antiferromagnetic (AFM) ground state and a semiconductive ferromagnetic (FM) metastable state, which is in good agreement with the experimental results. Based on the spin distribution and the DOS, it is found that the spin magnetic moment is mainly from the Cu2+, and with relative small contribution from Cl, N atoms.
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Physical Sciences and Engineering
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Condensed Matter Physics
Authors
Na Liu, Ji-Bing Liu,