Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations
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The adsorption of dopamine onto an anatase TiO2(101) single crystal has been studied using photoemission and NEXAFS techniques Photoemission Jesuits suggest that the dopamine molecule adsorbs on the surface in a bidentate geometry, resulting in the removal ...
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
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 calculate defect levels of dangling bonds in germanium using hybrid density functionals. To validate our approach, we first consider the dangling bond in silicon finding two well-separated defect levels, in excellent correspondence with their experiment ...
We present a theoretical study of the physical characteristics of metal/semiconductor junctions. Using first principle pseudopotential calculations, we have investigated the nature of electronic states with energies within the semiconductor band gap of rep ...
Electronic band gaps and dielectric constants are obtained for amorphous hafnium silicates using first-principles methods. Models of amorphous (HfO2)(x)(SiO2)(1-x) for varying x are generated by ab initio molecular dynamics. The calculations show that the ...
Models of amorphous (HfO2)x(SiO2)(1), for varying hafnium, content x are generated by ab initio molecular dynamics. The structural properties are analyzed in terms of pair distribution functions from which typical bond lengths and coordination numbers are ...
We discuss the structural, electronic and dielectric properties of a model structure of the Si(100)-SiO2 interface that accounts for the amorphous nature of the oxide. After showing that the structural properties of this model are consistent with a variety ...
Using single crystal V2O5 as a sample, we tested the performance of the new aberration corrected GATAN spectrometer on a monochromatised 200 kV FEG FEI (S)TEM. The obtained V L and O K ELNES were compared with that obtained in a common GATAN GIF and that i ...
We investigate structural, electronic, dynamical, and dielectric properties of zircon (ZrSiO4) within density-functional theory. The atomic structure is fully relaxed and the structural parameters are found to differ by less than 1.5% from the experimental ...