Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = F, Cl, Br, I) species have been optimized, and the electronic and optical properties of the relaxed species have been calculated, with Bi 5d states considered or not. Relaxation generally results in the shrinkage in a and the expansion of c. Relaxed BiOCl, BiOBr, and BiOI present indirect band ...

We investigate the electronic structure of the metallic NiS1−xSex system using various electron spectroscopic techniques. The band structure results do not describe the details of the spectral features in the experimental spectrum, even for this paramagnetic metallic phase. However, a parameterized manybody multi-band model is found to be successful in describing the Ni 2p core level and valenc...

The chemical composition and band alignment at the heterointerface between ALD-grown zinc oxide (ZnO) and hydrogenated amorphous silicon (a-Si:H) is investigated using monochromatized X-ray photoelectron spectroscopy. A new approach for obtaining the valence band offset EV is developed, which consists in fitting the valence band (VB) spectrum obtained for a-Si:H with a thin ZnO overlayer as th...

We study the spectral shape and the magnetic field induced polarization of hot-electron photoluminescence from the diluted magnetic semiconductor Ga,Mn As. It is demonstrated that the holes occupy predominantly the impurity band and not the valence band as required for the Rudermann-Kittel-Kasuya-Yosida-type exchange interaction. We show that the ground state of the impurity band is split by un...

Silver antimonate, AgSbO3, in both its defective pyrochlore and ilmenite structural polymorphs, has been suggested as a possible candidate mixed metal oxide for use in the photocatalytic splitting of water in visible light. In this study, we report electronic-structure calculations, using both standard and hybrid density-functional-theory approaches, on both structural forms of AgSbO3 to fully ...

Spinning to improve (band) shape: A blend of theoretical and experimental work demonstrates that the rotational conformation of mixed-valence complexes influences the low-energy (NIR) transitions in such molecules. Interpretations of the NIR band shapes are presented.

The III-bismides are considered to be a very attractive set of III-V alloys due to their potential applications in photonic and spintronic devices. The incorporation of bismuth into GaAs, with its band anti-crossing effect in the valence band of GaAs, leads to a decrease in the temperature dependence of the bandgap. Such a material may be very useful in designing temperature-insensitive semicon...