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Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Physics Letters A, ISSN 0375-9601, Vol. 375, no 15, 1695-1697 p.Article in journal (Refereed) Published
Abstract [en]

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 (alpha = 86 degrees) and hR2 (alpha = 97.9 degrees) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.

Place, publisher, year, edition, pages
2011. Vol. 375, no 15, 1695-1697 p.
Keyword [en]
Lattice dynamics, High pressure, Ab initio, Polonium
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-152821DOI: 10.1016/j.physleta.2011.03.014ISI: 000289449900015OAI: oai:DiVA.org:uu-152821DiVA: diva2:414325
Available from: 2011-05-03 Created: 2011-05-02 Last updated: 2012-03-05Bibliographically approved

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Ahuja, Rajeev
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