Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium

A. Zaoui*, Abderrezak Belabbes, R. Ahuja, M. Ferhat

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.

Original languageEnglish (US)
Pages (from-to)1695-1697
Number of pages3
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Volume375
Issue number15
DOIs
StatePublished - Apr 11 2011

Keywords

  • Ab initio
  • High pressure
  • Lattice dynamics
  • Polonium

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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