First-principle study of the half-metallic ferromagnetic compound [(CH3)4N]2FeGe4S10

The electronic structure and the half-metallic ferromagnetism of [(CH3)4N]2FeGe4S10 have been investigated by using the self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and local spin density approximation (LSDA). [(CH3)4N]2FeGe4S10 crystallizes in the tetragonal system, with space group I4¯ (No. 82). The density of states, the total energy of the cell, the spin magnetic moment and the energy band structure of the compound were calculated. The calculations reveal that the compound thiogermanate [(CH3)4N]2FeGe4S10 has a half-metallic ferromagnetic ground state, and the spin magnetic moment per unit cell is 12 μB, which comes mainly from Fe and C1-p and C2-p.