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Phases of Polonium via Density Functional Theory

TitlePhases of Polonium via Density Functional Theory
Publication TypeJournal Article
Year of Publication2010
AuthorsVerstraete, M. J.
Abstract

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 bonding and entropic effects. Overall agreement with existing experimental data is 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 nonspherical nature of the Fermi Surface, spin-orbit effects reduce nesting and harden most phonon frequencies.

JournalPhysical Review Letters
Volume104
Issue3
Pagination035501
URLhttp://dx.doi.org/10.1103/PhysRevLett.104.035501
Date Published2010/Jan//
Citation Key1374