材料期刊网

The results of a plane-wave pseudopotential study on the mechanical and electronic properties of twelve III-V zinc-blende (ZB) and wurtzite (WZ) semiconductors under pressure are presented. The lattice parameters, bulk moduli B-0, energy band types, band-gaps E-g(Gamma) at the Gamma point, and pressure dependences of E-g(Gamma) are investigated in detail. Our results show that the E-g(Gamma)-P relations can be classified into two distinct types for these ZB and WZ phases. A transformation from one type of E-g(Gamma)-P-relation to the other type is found to occur in some WZ phases. Linear relationships between the bulk moduli and the inverse of unit-cell volumes at P = 0 are also found for the ZB and WZ phases.