Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1863969 | Physics Letters A | 2007 | 5 Pages |
Abstract
The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the self-interaction corrected (SIC) GGA + U approach were applied to study the compound of (n-C3H7)4N[FeIIFeIII(dto)3] (dto = C2O2S2). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction between the FeIII (S=1/2S=1/2) and FeII (S=2S=2) ions arising from the bridging dithiooxalato molecule. The spin magnetic moment mainly comes from the FeIII (S=1/2S=1/2) and FeII (S=2S=2) ions with little contribution from O, S, and C anion. By analysis of the band structure, we find that the compound has metallic property.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Physics and Astronomy (General)
Authors
L. Zhu, K.L. Yao, Z.L. Liu,