2009/08/03 by Matthieu J. Verstraete, Verstraete, Matthieu J.
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Rare-earth and actinide compounds #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0908.0214
4 pages submitted to PRL
arxiv created 2009/08/03 · openalex publication_date 2009/08/03 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The thermodynamical properties of the main phases of metallic polonium are examined using Density Functional Theory. The exceptional nature of the solid-solid phase transition of α to β Po is underlined: it induces a lowering in symmetry, from cubic to rhombohedral, with increasing temperature. This is explained as the result of a delicate balance between relativistic and entropic effects. Overall agreement with existing experimental data is very good by state-of-the-art standards. The phonons of Po present Kohn anomalies, and it is shown that the effect of spin-orbit interactions is the inverse of that in normal metals: due to the non-spherical nature of the Fermi Surface, spin-orbit effects reduce nesting and harden most phonon frequencies.