El Hachimi, A.G. and Zaari, H. and Benyoussef, A. and El Yadari, M. and Kenz, A. (2014) First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxide. Journal of Rare Earths, 32 (8). pp. 715-721.

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Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth (RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb) atoms were studied using spin-polarized density functional theory based on the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. In this approach the generalized gradient approximation (GGA) was used for the exchange-correlation (XC) potential. Our results showed that the substitution of RE ions in ZnO induced spins polarized localized states in the band gap. Moreover, the studied DMSs compounds retained half metallicity at dopant concentration x=0.625 for most of the studied elements, with 100 spin polarization at the Fermi level (EF). The total magnetic moments of these compounds existed due to RE 4f states present at EF, while small induced magnetic moments existed on other non-magnetic atoms as well. Finally, the energy difference between far and near configurations was investigated. It was found that the room temperature ferromagnetism was possible for RE-doped ZnO at near configuration. Since the RE-RE separation was long enough (far configuration) for magnetic coupling, the system became paramagnetic or antiferromagnetic ground state. © 2014 The Chinese Society of Rare Earths.

Item Type: Article
Uncontrolled Keywords: Doping (additives); Dysprosium; Dysprosium compounds; Electronic structure; Energy gap; Erbium; Erbium compounds; Europium; Europium compounds; Ferromagnetism; Gadolinium; Geomagnetism; Ground state; Magnetic couplings; Magnetic moments; Neodymium; Praseodymium; Promethium; Rare earths; Samarium; Spin polarization; Strontium compounds; Thulium; Ytterbium; Zinc oxide; Zinc sulfide, DMS; Doped ZnO; FP-LAPW method; Half-metallic; magnetic; ZnO, Density functional theory
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45
URI: http://eprints.umi.ac.ma/id/eprint/1918

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