Sixten Boeck

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We present a highly flexible, plane-wave based formulation of continuum elasticity and multiband k·p-formalism to study the elastic and electronic properties of semiconductor nanostructures. This approach has been implemented in the framework of the density functional theory (DFT) software library S/Phi/nX [1] and allows the investigation of(More)
The electronic structure of the zincblende (ZB) phase of AlN, GaN and InN has been investigated by using the exact-exchange (EXX) Kohn–Sham density functional theory, with the Ga 3d and In 4d electrons treated both as valence states and as part of the frozen core. Our EXX bandgaps for AlN and GaN (obtained with the semicore Ga 3d electrons included as core(More)
In the TiAlNb-system(mole fraction of Al amounts to 0.75), the intermetallic ε-phase can exist in the L12, D022, or D023 structure. Experimental results indicate that the addition of Nb shows a site preference for the Ti sublattice. Therefore, we calculate the thermodynamic properties of Al3(Ti1−xNbx) by assuming a pseudo-binary alloy system. We utilize the(More)
We have performed a density-functional theory harmonic vibrational analysis of the infinite polyalanine alpha helix. The calculated phonon dispersion spectrum shows excellent agreement to available experimental data, except for the high frequency hydrogen stretching modes which show characteristic shifts due to anharmonic effects. A major advantage compared(More)
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