First principle study of magnetic properties of layered ternary chalcogenide CoAsS.

Electronic and magnetic properties of layered ternary chalcogenide CoAsS in orthorhombic structure are investigated using first principle calculations within density functional theory. The structure is obtained after substitution of Pd atom with Co and P atom with As in the unit cell of ternary layered chalcogenide PdPS with space group Pbcn. The electronic bandstructure indicates metallic characteristic of the compound. Spin polarization calculation of different magnetic configurations reveal that this material is ferromagnetic. Earlier, Liu et al. [APL Mater. 7, 011101 (2019)] have reported CoAsS (P21/c) as ferromagnetic and piezoelectric. We have obtained a new structure which is ferromagnetic and metallic. Being a layered material, it may show even more interesting properties when studied in few layers or monolayer systems. Thus a new material useful for spintronic applications in information processing and storage can be designed with this compound. [ABSTRACT FROM AUTHOR]