First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)2CuBr4

The electronic structure and magnetic properties of the (2-amino-5-chloropyridinium)₂CuBr₄ compound were studied using the full potential augmented plane wave plus local-orbitals method (FP-APW+lo) within density functional theory. The Cu atoms are the magnetic centers, magnetic moments originate mainly from the Cu 3d and Br 4p states, leading to a total magnetic moment of 1.00 μ_B per molecule. There is an important hybridization between the Cu 3d and Br 4p states, which causes the magnetic interactions between the Cu centers to pass through the Br p-orbitals near the Cu atoms. According to the self-consistent total energies, it was found that in the ground state there exist antiferromagnetic interactions for both intraplanar and interplanar magnetic exchange, but the latter is much weaker than the former.