Murugan, P. and Bahramy, M.S. and Kawazoe, Y. (2008) Magnetic phase stability and spin-dependent transport in CeNi4M (M=Sc, Ti, V, Cr, Mn, Fe, and Co): First-principles study. Physical Review B, 77 (6). ISSN 1098-0121

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of a set of intermetallic compounds CeNi4M �M=Sc-Co� are investigated. All the compounds are considered to be in the orthorhombic phase, in which a transition metal atom M substitutes for one of the Ni atoms in the parent hexagonal CeNi5 structure. The optimized lattice constants are shown to be in good agreement with the corresponding experimental data. The volume of CeNi4M turns out to decrease with changing the M component from Sc to Co. Our calculations reveal that the ferromagnetic state is energetically more favorable for the compounds with M=Sc, Mn, Fe, and Co, while for CeNi4Cr, the structure is found to be antiferromagnetic. Except for CeNi4Sc, the magnetism in these compounds originates mainly from M atoms. The ferromagnetic coupling is mediated through the indirect d-d and d-f exchange interactions. The spin-dependent transport calculations show that the spin polarization in the diffusive regime is significantly higher than that in the ballistic one for these intermetallic compounds

Item Type: Article
Subjects: Electrochemical Materials Science
Depositing User: ttbdu cecri
Date Deposited: 23 Jan 2012 03:58
Last Modified: 23 Jan 2012 03:58

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