Ab Initio Calculations for the Effect of Pressure on the Structural Properties of Si Nanoclusters

Abstract

Lattice constant, bulk modulus, Young modulus, valence band width, conduction band width, energy gap, vibrational energy, and plasmon energy have been calculated under compression and tensile stresses in the range (0 ± 10 GPa) for 8, 54, 128 atom clusters of silicon by means of density functional theory method with restricted Hartree-Fock theory within the framework of large unit cell approach. It is found that the results deduced from eight atom cluster are in good agreement with the corresponding experimental values. On the other hand, bulk modulus, young modulus, valence band width, energy gap, and Plasmon energy increase (decrease) under compression (tensile), while volume decreases (increases) with compression (tensile). The vibrational energy has a minimum value at the ground state point. The conduction band width has no systematic behavior with pressure.