First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxide

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 a...

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Bibliographic Details
Published in:Journal of rare earths 2014-08, Vol.32 (8), p.715-721
Main Authors: Hachimi, A.G. El, Zaari, H., Benyoussef, A., Yadari, M. El, Kenz, A. El
Format: Article
Language:English
Subjects:
density functional theory
DMS
electronic structure
Ferromagnetism
FP-LAPW method
half-metallic
Magnetic moment
magnetic properties
Plane waves
Rare earth compounds
Rare earth metals
rare earths
RE-doped ZnO
Semiconductors
Wurtzite
Zinc oxide
ZnO
全势线性缀加平面波
氧化锌
稀土类
第一性原理
纤锌矿
自旋极化
金属掺杂
非磁性
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Summary: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.
ISSN:1002-0721
2509-4963
DOI:10.1016/S1002-0721(14)60131-9