• Murugan, P.
• Kawazoe, Y.
• Bahramy, Mohammad Saeed

Abstract

Using first-principles density functional calculations, the structural, magnetic, and spin-dependent transport properties of a set of intermetallic compounds <br/>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 <br/>CeNi5 structure. The optimized lattice constants are shown to be in good agreement with the corresponding experimental data. The volume of <br/>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 <br/>CeNi4Cr, the structure is found to be antiferromagnetic. Except for <br/>CeNi4Sc, the magnetism in these compounds originates mainly from <br/>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.

Topics

• density
• impedance spectroscopy
• compound
• phase
• intermetallic
• phase stability
• spin polarization