Full-potential LAPW electronic structure study ofδ- plutonium and the (001) surface

Ab initio study of the Surface Passivation influence on electronic and optical Properties of (001) SbNSr3 anti-perovskite Surface

In this research, the electronic and optical properties of the (001) surface of SbNSr3 with SbSr and NSr2 terminations and surface passivation impact on electronic properties were investigated. The calculations were done within density functional theory and using pseudo-potential method. HSE hybrid functional was used for exchange correlation potential. The surface calculations were performed t...

Electronic and magnetic structure of the Cr(001) surface.

Density functional theory (DFT) calculations are carried out to study the electronic and magnetic structure of the (001) surface of chromium. Our aim is to identify and characterize the most prominent electronic surface states and make the connection with the main experimental results. We show that a low dispersive minority spin surface state at the center of the surface Brillouin zone plays a ...

Electronic structure and stability of the CH3NH3PbBr3 (001) surface

The surface electronic structure of ferromagnetic Fe(001)

A thorough investigation of the surface electronic structure of ferromagnetic Fe(100) films, epitaxially grown on single crystal W(100), has been conducted using spinand angle-resolved photoemission combined with state-of-the-art density functional theory slab-computations. The dispersion of the surface state emission close to the Fermi level has been assessed quantitatively. The experimental r...

Surface electronic structure of Cr(001): Experiment and theory