First principles study of the open-framework compound [Me4N]2Mn[Sn4Se10]: Magnetic and half-metallic properties

• An accurate full-potential density-functional method has been used.
• The spin magnetic moment and electronic structure of the [Me4N]2Mn[Sn4Se10].
• Magnetism of this compound comes from Mn, Sn, Se1, Se2 and Se3 atoms.
• The compound [Me4N]2Mn[Sn4Se10] is a half-metallic ferromagnetism.

In this study, by using the accurate full-potential linear augmented plane wave (FP-LAPW) approach based on density functional theory, The spin magnetic moment, the total density state and the energy band structure of the open-framework compound [Me4N]2Mn[Sn4Se10] (Me = methyl- or ethyl-) were performed to investigate the magnetic and half-metallic properties of the compound. The results show that the most of the contribution to the magnetization of this compound comes from Mn, Sn, Se1, Se2 and Se3 atoms, and the compound [Me4N]2Mn[Sn4Se10] is a half-metallic ferromagnetism.