Structural properties of III-V zinc-blende semiconductors under pressure

Abstract

The pseudopotential method within the local-density approximation is used to investigate the static and structural properties of some III-V compound semiconductors. Comparisons of calculated total energies as a function of volume and structure yield information about solid-solid phase transformations. At high pressures the results indicate that several metallic structures are lower in energy than the zinc-blende structure. From our results the compounds (AlP, AlAs, GaP, and GaAs) can be divided into two classes. In the Ga compounds, we find a pressure-induced phase transformation to either rocksalt, $\beta -\mathrm{Sn}$, or NiAs, whereas in the Al compounds rocksalt and NiAs are stabilized with respect to $\beta -\mathrm{Sn}$. All structures except zinc blende are metallic. We discuss the electronic structure of each phase and show how it relates to structural stability.