Magnetic Properties and Electronic Structure of Cr Diffused SiC(100)

In this presentation, the magnetic properties and electronic structure of Cr incorporated SiC(100) surface, including the surface formation energy and the surface electronic structure, was extensively investigated using ab initio calculations. the surfaces of p(2times1) and c(4times2)-AUDD were employed to simulate the Si-terminated SiC(100) surface, and the c(2times2) was prepared to calculate the C-terminated surface. The total magnetic moment and the magnetization energy were obtained by the spin-polarized calculation for one Cr atom in the SiC(100) surface supercell. Due to the surface effect of SiC(100), the total magnetic moment of SiC(100):Cr-p(2times1) was found to be increased. The origin of the surface magnetism will be discussed in terms of the density of states and the wave function characteristics around the Fermi level.