Effect of the d electrons on the electronic band structure of the valence bands of IIb–VIa C(2×2) reconstructed surfaces: GGA+U calculation

Abstract The structural and electronic properties of the ZnSe(001), ZnTe(001), CdSe(001), and CdTe(001) C ( 2 × 2 ) reconstructed surfaces have been studied using first principles calculations. To study the influence of the cation d states on the surface and resonance states of the valence bands, we have used the GGA+U approach. From a relaxation procedure of the reconstructed surface, we show that our model properly reproduces the electronic properties found in the bulk for these semiconductor compounds, as well as the known surface structural parameters.