Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

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In this work, we use periodic density functional theory(periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1x1) surfaces etched by dilute HF and NH4F, featuring two ...

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The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materials. Here, we present general invariance and equ ...

Closed-shell atoms scattered from a metal surface exchange energy and momentum with surface phonons mostly via the interposed surface valence electrons, i.e., via the creation of virtual electron-hole pairs. The latter can then decay into surface phonons v ...

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Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

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Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

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