Surface and bulk electronic structure of aluminium diboride

Bulk electronic structure of quasicrystals.

We use hard x-ray photoemission to resolve a controversial issue regarding the mechanism for the formation of quasicrystalline solids, i.e., the existence of a pseudogap at the Fermi level. Our data from icosahedral fivefold Al-Pd-Mn and Al-Cu-Fe quasicrystals demonstrate the presence of a pseudogap, which is not observed in surface sensitive low energy photoemission because the spectrum is aff...

Electronic structure of quasicrystalline surfaces: Effects of surface preparation and bulk structure

We elucidate the nature of the surface electronic properties of quasicrystalline Al-Pd-Mn. We do this by using photoelectron and Auger electron spectroscopies, and by making a variety of comparisons—across types of bulk samples, and across methods of surface preparation. The main conclusions are these: (i) The narrow Mn 2p3/2core-level line observed in the icosahedral phase is a fingerprint of ...

Geometric and electronic structure of vanadium pentoxide: A density functional bulk and surface study

Density-functional theory ~DFT! studies are performed to examine geometric and electronic properties of orthorhombic bulk V2O5 as well as of its ~010! oriented surface. Electronic states, total energies, as well as atom forces ~used to obtain equilibrium geometries! are computed with the ab initio full-potential linear augmented plane wave method. The V2O5(010) surface is modeled by periodic si...

Correlated electronic structure of Fe in bulk Cs and on a Cs surface

First-principles calculations of the CaF2 bulk and surface electronic structure

We present and discuss the results of calculations of the CaF2 bulk and surface electronic structure. These are based on the ab initio Hartree–Fock (HF) method with electron correlation corrections and on Density Functional Theory (DFT) calculations with different exchange-correlation functionals, including hybrid exchange techniques. Both approaches use the localised Gaussian-type basis set. A...