Ab Initio Simulation of Electronic and Magnetic Properties of ZnSe Supercells Doped with 3d Metals

The magnetism of ZnSe supercells doped with 3d transition metals was investigated using the density functional theory. An analysis of the electronic properties of Zn1–xMexSe systems showed additional peaks at the Fermi level due to Me2+ 3d levels. The computed magnetic moments for the MexZn1–xSe supercell systems were found to be 4.0 µB for CrxZn1–xSe, FexZn1–xSe, and NixZn1–xSe, and the main contribution to the magnetization of these systems is from Me d states. First-principles simulation of total energies for ferromagnetic and antiferromagnetic phases indicated the ferromagnetic phase stability of the CrxZn1–xSe, FexZn1–xSe, and NixZn1–xSe systems. Our results demonstrated that the magnetization of MexZn1–xSe supercell systems strongly depends on the Me concentration. In addition, Curie temperatures were estimated for the investigated materials. The CrxZn1–xSe and NixZn1–xSe systems are half-metallic ferromagnetic materials with higher Curie temperatures. The CrxZn1–xSe and NixZn1–xSe compounds are promising materials for spintronics and FexZn1–xSe is a paramagnetic compounds and a useful candidate for optoelectronic devices.