## 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 language | English (US) |
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Pages (from-to) | 1695-1697 |

Number of pages | 3 |

Journal | Physics Letters, Section A: General, Atomic and Solid State Physics |

Volume | 375 |

Issue number | 15 |

DOIs | |

State | Published - Apr 11 2011 |

## Keywords

- Ab initio
- High pressure
- Lattice dynamics
- Polonium

## ASJC Scopus subject areas

- Physics and Astronomy(all)