Impact of compression on the crystal structure, electronic and magnetic properties for bulk MoS2

The impact of pressure on structural parameters, electronic structure and magnetic properties in MoS2 bulk material has been investigated using spin-polarized full-potential linearized augmented plane wave method in the Tran-Blaha-modified Becke-Johnson gradient approximation approach. Our findings at zero pressure in MoS2 bulk material are usually dealing with the obtainable experimental input. With increasing pressure, the lattice parameters of MoS2 bulk material are reduced, the material of interest has tendency to a metallic character and the total magnetic moment is increased non-monotonically in both spin-up and spin-down conduits. The impact of pressure on structural properties is more important vs. c-axis than a-axis.