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Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium |
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| Authors: | A. Zaoui A. BelabbesR. Ahuja M. Ferhat |
| Affiliation: | a LGCgE (EA 4515) Lille Nord de France, Ecole Polytechnique de Lille, Université de Lille Sciences et Technologies de Lille, Cité Scientifique, Avenue Paul Langevin, 59655 Villeneuve D?Ascq Cedex, France b LEPM, Département de Physique, Université des Sciences et de la Technologie d?Oran, USTO, Oran, Algeria c Condensed Matter Theory Group, Department of Physics, Uppsala University, Uppsala, Sweden |
| Abstract: | Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase. |
| Keywords: | Lattice dynamics High pressure Ab initio Polonium |
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