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

• Published in: Computational materials science Vol. 93; pp. 91 - 96
• Main Authors: Zaari, H., Boujnah, M., El hachimi, A.G., Benyoussef, A., El Kenz, A.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.10.2014; Elsevier
• Subjects: Circularity; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Crystal field; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure; Exact sciences and technology; Exchange and superexchange interactions; FP-LAPW; GGA + U; Joining; M4,5 edges; Magnetic properties and materials; Magnetically ordered materials: other intrinsic properties; Magnetooptical effects; Mathematical analysis; Neodymium; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Orbitals; Physics; Rare earth; Semiconductor compounds; X-rays; XMCD; Zinc tellurides; ZnTe; GGA+U; M4,5 edges; FP-LAPW; Rare earth; Crystal field; ZnTe; XMCD; GGA + U; Zinc tellurides; Doping; Self consistency; edges; Hubbard model; Electronic density of states; M; RKKY interaction; Neodymium additions; Magneto-optical effects; Density functional method; Magnetic circular dichroism; Generalized gradient approximation; Sum rules; Exchange interactions; X-ray photoelectron spectra
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.06.009

Density of states of Nd-doped ZnTe for GGA+U+SO (U=6eV). [Display omitted] •The electronic and structural properties of Nd doped ZnTe have been studied.•The Nd doping of ZnTe lowers the valence band.•The magnetic couplings for the near and far two Nd atoms have been calculated.•Effect of spin orbit+U gives a half-metal character with RRKY mechanism. 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. The examined 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=6eV in good agreement with the XPS (X-ray Photoelectron spectroscopy) result. Also, 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.