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The role of orthorhombic distortions in gallium under high hydrostatic pressure
Stockholm University.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
Royal Institute of Technology.
Stockholm University.
2006 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, Vol. 67, no 9-10, 2132-2135 p.Article in journal (Refereed) Published
Abstract [en]

We have performed a detailed analysis of the double-well feature of the total energy for the Ga-III phase as a function of tetragonal and orthorhombic distortions of the face-centered cubic (fcc) lattice. We demonstrate that in the low-pressure region this double-well feature disappears and only one minimum exists. In order to reveal this result, the possibility of orthorhombic distortions has to be taken into account. At elevated pressure between 58 and 84 GPa, the second minimum becomes pronounced, but never develops into a separate local minimum up to the transformation into the fcc phase. © 2006 Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
2006. Vol. 67, no 9-10, 2132-2135 p.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-36998DOI: 10.1016/j.jpcs.2006.05.016Local ID: 33308OAI: diva2:257847
Available from: 2009-10-10 Created: 2009-10-10 Last updated: 2011-01-11

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Simak, Sergey
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The Institute of TechnologyTheoretical Physics
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