In this work, for the first time, the valence band offset, ∆EV, between strained Si and strained Si1-yGey on relaxed Si1-xGex, has been measured using a combination of experimentation and modeling. Such structures have been shown to offer large mobility enhancements for both electrons and holes, and knowledge of the band parameters is critical in order to optimize and predict device behavior [1...

Calculation of Ni 2p photoelectron spectra for NiO has been performed within a picture which takes into full account the itinerant character of valence electrons and the localised many body interaction between core and valence electrons. The results of an ab-initio band structure calculation are used as an input for the calculation of self-energy correction and spectral function according to a ...

The band structure of multicomponent semiconductor photocatalysts, as well as their reactivity distinction under different wavelengths of light, is still unclear. BiOBr, which is a typical multicomponent semiconductor, may have two possible valence-band structures, that is, two discrete valence bands constructed respectively from O 2p and Br 4p orbitals, or one valence band derived from the hyb...

We address the long-standing mystery of the nonmagnetic insulating state of the intermediate valence compound SmB6. Within a combination of the local density approximation (LDA) and an exact diagonalization (ED) of an effective discrete Anderson impurity model, the intermediate valence ground state with the f-shell occupation 〈n4f〉 = 5.6 is found for the Sm atom in SmB6. This ground state is a ...