First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn 2(H 2O) 5Mo(CN) 7·4H 2O (α phase)

Abstract

First-principles calculations have been performed to study the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn 2(H 2O) 5Mo(CN) 7·4H 2O (α phase).The calculations were based on density-functional theory and the full potential linearized augmented plane wave method (FP-LAPW). The calculated total energies revealed that the compound has a stable ferromagnetic (FM) ground state, which is in agreement with the experiments. The electronic structure of the compound has a half-metallic behavior. The calculated magnetic moment per molecule is about 15.000 μ B, the magnetic moment are mainly from Mo and Mn atoms with d electronic configuration. It is also found that there exists ferromagnetic interaction between low-spin Mo 2+ and high-spin Mn 3+ ions through the Mo–C–N–Mn linear linkages.