Ab-initio study of the electronic structure of LaF including spin-orbit coupling.

Spectroscopic investigation of lanthanum monofluoride molecule LaF is carried out by ab-initio methods and all the observed band systems are predicted through the fine structure of LaH. This structure consisted of 67 Ω states is calculated by taking into account the spin-orbit coupling effect of lanthanum. Therefore, these Ω states are degenerated from 33 low-lying Λ states below 33,200 cm.

Comparative study of structural and electronic properties of GaSe and InSe polytypes.

Equilibrium crystal structures, electron band dispersions, and bandgap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional theory. A number of practical algorithms to take into account dispersion interactions are tested, from empirical Grimme corrections to many-body dispersion schemes. Due to the utmost technical accuracy achieved in the calculations, nearly degenerate energy-volume curves of different polytypes are resolved, and the conclusions concerning the relative stability of competing polytypes drawn.