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Phases of polonium via density functional theory

AuthorsVerstraete, Matthieu J.
Issue Date2010
PublisherAmerican Physical Society
CitationPhysical Review Letters 104(3): 035501 (2010)
AbstractThe 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.
Description4 páginas, 5 figuras.-- PACS numbers: 61.66.Bi, 61.50.Ah, 63.20.dk, 64.70.kd
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.104.035501
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