Abstract

First-principles calculations of the single-crystal elastic constants of the body-centered cubic phase of bismuth are carried out in the pressure range of 31-191 GPa. The calculations are performed in the framework of density functional theory with generalized gradient approximation using a plane wave basis set and pseudopotential scheme. These results confirm the conclusions drawn in a recent study based on the x-ray diffraction data under nonhydrostatic compression. The calculated unit cell volumes and the bulk moduli as a function of pressure agree well with the experimentally measured values. © 2006 American Institute of Physics.