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Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB
Robert Rüger, Erik van Lenthe, You Lu +3
During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-size…
Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects
Mohammad Wahiduzzaman, Christian F. J. Walther, Thomas Heine
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid…
Transition-metal dichalcogenide bilayers: switching materials for spin- and valleytronic applications
Nourdine Zibouche, Pier Philipsen, Agnieszka Kuc +1
We report that an external electric field applied normal to bilayers of transition-metal dichalcogenides TX2, M = Mo, W, X = S, Se, creates significant spin-orbit splittings and re…
Electron Transport in MoWSeS Monolayers in Presence of an External Electric Field
Nourdine Zibouche, Pier Philipsen, Thomas Heine +1
The influence of an external electric field on single-layer transition-metal dichalcogenides TX2 with T = Mo, W and X = S, Se (MoWSeS) have been investigated by means of density-fu…
Stabilization Mechanism of ZnO nanoparticles by Fe doping
Jianping Xiao, Agnieszka Kuc, Thomas Frauenheim +1
Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles is elucidated on the basis of first-principles calculations. Various ZnO surfaces that could be present in na…