Electronic structure and X-ray magnetic circular dichroic of Neodymium doped ZnTe using the GGA + U approximation

The electronic structure and properties of Nd doped ZnTe have been studied in the framework of the Gradient Generalized Approximation GGA and GGA plus the multi-orbital mean-field Hubbard potential (GGA + U) implementations of density functional theory. amined properties include density of states, exchange mechanism and magneto-optical properties. The orbital Nd-4f is much more sensitive to the choice of the U value. And the best one is U = 6 eV in good agreement with the XPS (X-ray Photoelectron spectroscopy) result. the current method has been successfully applied to correct location of L2 and L3 edges in the X-ray Magnetic Circular Dichroism (XMCD) spectra, and to compute separately the orbital and spin moment for Nd atoms using the sum rules. Furthermore, as expected, we have calculated the magnetic coupling J for the near and far distance between two atoms Nd–Nd. We found that the magnetic coupling type Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions.