Fundamental and transport properties of ZnX,CdX and HgX (X = S,Se, Te) compounds

We have performed ab initio self-consistent calculations based on full potential linear augmented plane-wave method (FP-LAPW) with the local density approximation (LDA) and generalised gradient approximation (GGA) to investigate the relativistic effects on the structural, electronic, transport and optical properties of II–VI compounds. We mainly show that the stabilisation (destabilisation) of s, p*(p) orbital energies reduces the lattice parameters of II–VI compounds, the band gaps and the effective masses. This, however, induces strong spin–orbit splitting of heavier II–VI compounds.