Phases of Polonium via Density Functional Theory
(2010) Physical Review Letters — Vol. 104, n° 3 (2010)
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- 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 alpha to beta 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.
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Verstraete, M. J. (2010). Phases of Polonium via Density Functional Theory. Physical Review Letters, 104(3). https://doi.org/10.1103/PhysRevLett.104.035501 (Original work published 2010)