【摘 要】
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The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmP
【机 构】
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Department of Physics and State Key Lab of Laser Technology,International Center for Materials Physi
论文部分内容阅读
The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmPy)2(N3)2]n (NITmPy = 2 - (3'- Pyridy1) - 4, 4, 5, 5 - tetramethylimidazolin - 1 - oxy1 - 3 - oxide). The total density of states (DOS) and the partial density of states (pDOS) are calculated to explain the electronic and the magnetic properties of [Cu(NTTmPy)2(N3)2]n. It is found that [Cu(NTTmPy)2 (N3)2]n is stable in the ferromagnetic state and the magnetic moment of the molecule mainly comes from the Cu atoms (0.518 μB ) with partial contribution from N, O atoms of nitronyl nitroxide radicals. There exist orbital hybridization between 3d orbital of Cu and p orbitals of N(1) (from pyridyl rings of the NITmPy ligands) and N(4) (from azido group) and the weak direct exchange interactions between Gu and O atoms of nitronyl nitroxides. In addition, the bridging carbon atom (C(6)) carries a significant negative spin density (-0.019μB). The sign alternation of the magnetic moment along the pyridyl ring is obtained, which agrees with experiments.
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