Ab initio study of hydrogenic effective mass impurities in Si nanowires.

The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G0W0 calculations.

Ferrimagnetism in EuFe4Sb12 due to the interplay of f-electron moments and a nearly ferromagnetic host.

We combine x-ray magnetic circular dichroism spectroscopy at Fe L2,3 edges, at Eu M4,5 edges, x-ray absorption spectroscopy (XAS) investigation of Eu valence, and local spin density calculations, to show that the filled skutterudite Eu0.95Fe4Sb12 is a ferrimagnet in which the Fe 3d moment and the Eu2+ 4f moment are magnetically ordered with dominant antiferromagnetic coupling. From Eu L3 edge XAS, we find that about 13% of the Eu have a formal valence of 3+. We ascribe the origin of ferrimagnetism at a relatively high transition temperature TC of 85 K in Eu0.95Fe4Sb12 to f-electron interaction with the nearly ferromagnetic [Fe4Sb12]2.2- host lattice.

Frustration of tilts and A-site driven ferroelectricity in KNbO3-LiNbO3 alloys.

Density functional calculations for K(0.5)Li(0.5)NbO(3) show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very large off centerings of the Li ions, which contribute strongly to the anisotropy between the tetragonal and rhombohedral ferroelectric states, yielding a tetragonal ground state even without strain coupling.