In the heavy fermion CeRhIn5 and the isostructural compound LaRhIn5 the extra 4f electron in Ce dramatically alters the band structure near EF, suggesting that the 4f's participate in band formation. ARPES data indicates that correlation effects are mostly evident along the Γ-Z direction in the Brillouin zone. Very good agreement to GGA band calculations is found.

Using the angle-resolved photoemission spectroscopy and band structure calculations we study the electronic structure of KFeCoAs2, which is isoelectronic to the parent material of 122 series of iron-based superconductors BaFe2As2. Although band structure calculations predict nearly identical dispersions of the electronic states in both compounds, experiment reveals drastic differences in both t...

We extend the formalism of local exchange methods to calculate and investigate the electronic structure of metals. It is well-known that the Hatree-Fock method when applied to metals shows unphysical behaviour, however the accurate treatment of exchange via DFT’s exact exchange method (EXX) and using our local Fock exchange method (LFX) can be used to describe metallic band structures accurately.

nanostructures have considerably higher surface areas than their bulk counterparts; thereforesurfaces often play important, sometimes even dominant, roles in the nanostructure properties. thenanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offeringappealing potential as absorption gas. interaction between methanol molecules and carbonnanotube is investigated usin...

The electronic structure of Na2Ti2Sb2O single crystal is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The obtained band structure and Fermi surface agree well with the band structure calculation of Na2Ti2Sb2O in the non-magnetic state, which indicates that there is no magnetic order in Na2Ti2Sb2O and the electronic correlation is weak. P...

We have calculated the electronic structure and the equations of state of the Na16Rb8Si136 and K16Rb8Si136 clathrates. These compounds are based on the type II silicon clathrate structure. The smaller Na or K atoms occupy the 20-atom cages, while the Rb atoms occupy the 28-atom cages. Equation of state, electronic band structure, and density of states calculations were performed using density f...