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Ferromagnetism of FCC Con/Ni (111) over layers with GGA and GGA+U

Author: 
Yousif Shoaib Mohammed
Subject Area: 
Physical Sciences and Engineering
Abstract: 

In this work We have investigated the magnetic ordering of Con/Ni systems with a first-principle calculation of the Density Functional Theory (DFT) ferromagnetic (FM) face-centered cubic (fcc) of Cobalt Con on Ni substrate for n=1-3 over layers. The relaxed ion, relaxed ion + volume, and non-relaxed electronic structures of the Con/Ni (111) crystallographic orientations are determined with generalized gradient approximation (GGA) and generalized gradient approximation + Hubbard (GGA+U). The onset of magnetism depends on the faces considered. The magnetism is most favored with GGA+UNi than with GGA calculations due to the strong correlations of Hubbard. The observed trends can be explained as in earlier studies in terms of the hybridization between d states of Ni substrate, also some interesting specific behavior of the magnetization in the fcc Con/Ni (111) overlayers with different layers has been observed.

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