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Abstract: The thermodynamical properties of the main phases of metallic polonium areexamined using Density Functional Theory. The exceptional nature of thesolid-solid phase transition of $\alpha$ to $\beta$ Po is underlined: itinduces a lowering in symmetry, from cubic to rhombohedral, with increasingtemperature. This is explained as the result of a delicate balance betweenrelativistic and entropic effects. Overall agreement with existing experimentaldata is very good by state-of-the-art standards. The phonons of Po present Kohnanomalies, and it is shown that the effect of spin-orbit interactions is theinverse of that in normal metals: due to the non-spherical nature of the FermiSurface, spin-orbit effects reduce nesting and harden most phonon frequencies.



Autor: Matthieu J. Verstraete

Fuente: https://arxiv.org/







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