Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1865618 | Physics Letters A | 2006 | 4 Pages |
Abstract
We have investigated the electronic and magnetic properties of the molecule-based magnet Co[N(CN)2]2 using the full potential linearized augmented plane wave (FP-LAPW) method. The relative stability of the ground state, density of states and charge distributions were examined. Total energy calculations reveals that the ferromagnetic phase is a stable ground state for Co[N(CN)2]2 in agreement with the previous experimental findings. It is noteworthy that we predict the Co[N(CN)2]2 is a ferromagnetic semiconductor with a small band gap of 0.027 eV, and the semiconductor property can be connected to the strong crystal field splitting of Co2+ 3d states for Co[N(CN)2]2. Such a molecule-based ferromagnetic semiconductor would offer a potential for semiconductor applications, therefore, an experimental confirmation of our theoretical predictions is encouraged.
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Authors
F.X. Zu, S.Z. Xia,