The electronic structure and magnetic properties of Na[NpO2(OH)2] by first-principles calculations

Abstract The electronic structure and the magnetic properties of Na[NpO 2 (OH) 2 ] have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method based on density-functional theory (DFT). The spin magnetic moments, the total and partial density of states (DOS) and the electronic band structure of the FM and AFM states are calculated. From the calculated results, we can see that Na[NpO 2 (OH) 2 ] has a stable ferromagnetic ground state and an antiferromagnetic metastable state. In the FM states, the calculated magnetic moments reveal that the spin magnetic moments per molecule are 2.000µ B, which mainly come from the NpO 2 + . The electronic structure shows that both the FM ground state and the AFM metastable state of the compound have semiconducting characteristics.