Lattice dynamics of antimony at high pressure: an ab initio study

Abstract

We report ab initio calculations of the lattice dynamics of antimony as a function of pressure. Analysis of reported Raman data using calculated two-phonon densities of states allows us to weigh the contribution of anharmonicity to the observed broadening upon increase of pressure. We discuss other plausible mechanisms required to account for the pressure dependence of the Raman linewidths.

Keywords:

• antimony
• phonons
• ab initio simulations
• anharmonicity

Acknowledgements

We are thankful to K. Syassen for stimulating discussions. J.S. acknowledges financial support by CICYT grants MAT2007-60087 and ENE2008-04373, and A.H.R. was supported by Project No. J-59853-F from CONACYT-Mexico. We would also like to thank the Centro Nacional de Supercomputo at IPICyT, Mexico, for allocation of computer time.