Ground-state properties and high-pressure phase of beryllium chalcogenides BeSe, BeTe, and BeS

Abstract

We present an ab initio pseudopotential study within the local density approximation of the ground-state and high-pressure phases of BeSe, BeTe, and BeS. We analyze the zinc-blende, NaCl, CsCl, NiAs, and β-Sn structures. By calculating the total energy, atomic forces, and stress tensors we determine the structural parameters (lattice constants, bulk moduli, etc.) of these compounds and the transition pressure from the zinc-blende (B3) to the NiAs (B8) phase. The structural parameters and transition pressure for BeSe and BeTe compare quite well with recent experimental results. For BeS our results are predictions. © 1996 The American Physical Society.