First-principles investigation of AlAs at high pressure

Abstract

The total energy of AlAs as a function of the unit cell volume has been calculated for the zinc blende, nickel arsenide and rock salt structures using the full potential linearized augmented plane wave (FPLAPW) method and the local density approximation for the exchange–correlation potential. AlAs is found to undergo a structural phase transition from ZnS type to NiAs type at 6.68 GPa, in good agreement with the experimental value of 7±5 GPa. The band structure, density of states and band gap pressure coefficients of the ZnS phase are also given. On the other hand, an accurate calculation of the linear optical functions (the refractive index and its pressure derivative, and both the imaginary and the real parts of the dielectric function) is performed for the photon energy range up to 11 eV. The results are compared with the few existing calculations and experimental measurements reported in the literature.