Insights into the anisotropic, electronic and magnetism properties of ternary TM2Si2Ys (TM = Cr, Fe, Co, Ni) silicides from the first-principles calculations

Abstract

In recent years, the transition metal silicides are promising advanced functional materials. However, the relevant physical properties of TM2Si2Ys are not well understood. In this work, the electronic, anisotropic and magnetic properties of SiY, Si2Y, Si3Y5 and TM2Si2Ys (TM = Cr, Fe, Co, Ni) were investigated using the first-principles calculations. The results show that these ternary TM2Si2Y silicides are thermodynamically stable. The elastic properties confirm that these compounds exhibit mechanically stable. According to the elastic constants and elastic modulus results, Co2Si2Y shows the stronger deformation resistance and the brittle behavior. The elastic anisotropy was characterized by the three-dimensional (3D) surface constructions and 2D projections. The band structure, density of states and electron density difference were systematically studied. In addition, the electronic structures explain the magnetic properties for TM2Si2Ys (TM = Cr, Fe, Co, Ni).