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We use ab initio computations to investigate the effect of filler ions on the properties of CoSb3 skutterudites. We analyze global and local structural effects of filling, using the Ba-filled system as an example. We show that the deformation of Sb network ...
We characterize the response of isolated single-wall (SWNT) and multiwall (MWNT) carbon nanotubes and nanotube bundles to static electric fields using first-principles calculations and density-functional theory. The longitudinal polarizability of SWNTs sca ...
We perform ab-initio computations to investigate the family of CoSb(3) skutterudites in an attempt to develop deeper understanding of the effect of fillers. Primary focus is on Ba-filled CoSb(3) Systems. while Ca and Sr-filled systems are also compared for ...
The thermal conductivity of disordered silicon-germanium alloys is computed from density-functional perturbation theory and with relaxation times that include both harmonic and anharmonic scattering terms. We show that this approach yields an excellent agr ...
Electronic properties of ternary skutterudites AX(3/2)Y(3/2) (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maxi ...
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained from a Fourier tr ...