Doping dependent magnetic properties in monolayer PdSe2

In recent years, ferromagnetism in two-dimensional materials which is induced by charge doping drawn great interest. Density functional theory (DFT) calculations with changing the total number of electrons predict that increase of hole doping leads to ferromagnetism in monolayer (ML) PdSe<span style="font-size:10.8333px">2</span>. In this work, we investigate doping dependent magnetism in ML PdSe₂ using supercells with differently substituted impurities. Moreover, we performed virtual crystal approximations (VCA) for uniform and non-uniform doping to see doping method dependence for the magnetism. To understand the magnetism in this material, we discuss local-moment interactions and Stoner-type mechanism.