First principles study of half-metallic ferromagnetism in Zn1axEuxS

Density functional theory calculations by using both generalized gradient approximation (GGA) method and the GGA with considering strong correlation effect (GGA+U) for various Eu concentrations x (=0.00, 0.25, 0.50, and 0.75). It is found that after the Europium incorporation, a new localized band a...

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Bibliographic Details
Published in:Superlattices and microstructures 2012-09, Vol.52 (3), p.376-386
Main Authors: Rozale, H, Lakdja, A, Laksari, S, Chahed, A, Benhelal, O
Format: Article
Language:English
Subjects:
Approximation
Concentration gradient
Correlation
Density functional theory
Europium
Ferromagnetism
Mathematical analysis
Orbits
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Summary:Density functional theory calculations by using both generalized gradient approximation (GGA) method and the GGA with considering strong correlation effect (GGA+U) for various Eu concentrations x (=0.00, 0.25, 0.50, and 0.75). It is found that after the Europium incorporation, a new localized band appears between the valence and conduction bands, which corresponds to the majority spin of Eu-4f states, the strong correlation effects is very important for the 4f orbit of the Eu atom in ZnEuS. We find that Zn1axEuxS exhibits a half-metallic characteristic, and the ferromagnetic state is more favorable in energy than the antiferromagnetic state. Structural properties are determined from the total energy calculations, and we discuss the electronic structures, total and partial densities of states and local moments.
ISSN:0749-6036
DOI:10.1016/j.spmi.2012.05.014