Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2

Details Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2 Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2

2007-05-25

arxiv.org/abs/0705.3708v1

Phys. Rev. B 75, 184433 (2007)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.75.184433

We present density functional calculations on the molecule based S=1/2 antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The properties of the ferro- and antiferromagnetic state are investigated at the level of the local density approximation and with the hybrid functional B3LYP. Spin density maps illustrate the exchange path via the pyrimidine molecule which mediates the magnetism in the one-dimensional chain. The computed exchange coupling is antiferromagnetic and in reasonable agreement with the experiment. It is suggested that the antiferromagnetic coupling is due to the possibility of stronger delocalization of the charges on the nitrogen atoms, compared to the ferromagnetic case. In addition, computed isotropic and anisotropic hyperfine interaction parameters are compared with recent NMR experiments.

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