Itinerant iron magnetism in filled skutteruditesCa Fe 4 Sb 12 Yb
Walter SchnelleAndreas Leithe‐JasperMarcus SchmidtH. RösnerHorst BorrmannUlrich BurkhardtJ. A. MydoshYuri Grin
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Abstract:
A comparative study of the filled skutterudite compounds $\mathrm{Yb}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$ and $\mathrm{Ca}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$ is presented. Crystal structure investigations and measurements of magnetic susceptibility, specific heat and electrical resistivity in magnetic field, and x-ray absorption spectroscopy have been performed. Almost identical structural, magnetic, and electronic properties of both compounds are observed. Electronic structure calculations support this similarity. It is concluded that ytterbium in ${\mathrm{Yb}}_{1\ensuremath{-}x}{\mathrm{Fe}}_{4}{\mathrm{Sb}}_{12}$ is stable divalent and the magnetic moments in both materials are solely due to itinerant-electron paramagnetism of the $\mathrm{Fe}\ensuremath{-}\mathrm{Sb}$ polyanion. The calcium and ytterbium iron-antimony skutterudites are nearly ferromagnetic metals and their properties are mainly governed by spin fluctuations.Keywords:
Skutterudite
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Ytterbium
Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ∼ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.
Skutterudite
Unpaired electron
Density of states
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First-principles calculations based on density functional theory within the generalized gradient approximation are used to study on magnetism in N-doped Cu2O. It is interesting that nitrogen does not induce magnetism in bulk Cu2O, while shows a total magnetism moment of 1.0μB at the Cu2O (111) surface, which is mainly localized on the doped N atoms. The local magnetic moment at the N-doped Cu2O (111) surface can be explained in terms of the surface state.
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Skutterudite
Ytterbium
Divalent
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The density functional theory with the generalized gradient approximation (DFT/ GGA) is adopted to study the electronic structures and magnetism of V13 cluster and doped V12M clusters (M=Sc, Ti, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Tc, Ru, Rh). The binding energy, electronic structure and magnetism of the clusters have been obtained. Further more, the information of cluster magnetism and the relationship between magnetic moments and electronic structures of clusters were analyzed. The results show that V12Fe and V12Ru clusters are the most stable structures which have the closed-shell system with larger binding energies and larger energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). V12Y cluster has a giant moment of 11μB. The ground states of most clusters are shown to be magnetic, but their magnetic moments are not striking.
Magnetism
HOMO/LUMO
Open shell
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The structural properties and magnetism of Aln small clusters(n=2~7) were studied by employing the first-principles calculations based on the spin-polarized density functional theory.The calculation results showed that:the binding energies increased with the number of atoms in the Alnclusters,although Al was a simple metal,the small-sized Aln clusters(n=2~7) could exhibit magnetism,with the magnetic moments changing between 1 μB and 2 μB.From the plot of energy levels,the magnetic moments of spin-polarized Aln clusters were discussed.Furthermore,the magnetic moment,the binding energy,the first and second differences of binding energies versus the number of atoms in the clusters were analyzed.The electronic structure and charge density of the most stable cluster Al5 were also discussed.
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The signature of magnetism without a ferromagnet in a non-magnetic heterostructure is novel as well as fascinating from fundamental research point of view. It has been shown by Al'Mari et al: that magnetism can be induced at the interface of Cu/C60 due to change in density of states. However, the quantification of such interfacial magnetic moment has not been performed yet. In order to quantify the induced magnetic moment in Cu, we have performed X-ray magnetic circular dichroism (XMCD) measurements on Cu/C$_{60}$ multilayers. We have observed room temperature ferromagnetism in Cu/C$_{60}$ stack. Further XMCD measurements show that ~0.01 $\mu_B$/atom magnetic moment has been induced in Cu at the Cu/C$_{60}$ interface.
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