The role of orthorhombic distortions in gallium under high hydrostatic pressure
2006 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 67, no 10-sep, 2132-2135 p.Article in journal (Refereed) Published
We have performed a detailed analysis ofthedouble-well feature ofthetotal energy fortheGa-III phase as a function of tetragonal andorthorhombicdistortionsoftheface-centered cubic (fcc) lattice. We demonstrate that inthelow-pressureregion this double-well feature disappears and only one minimum exists. In order to reveal this result,thepossibility oforthorhombicdistortionshas to be taken into account. At elevatedpressurebetween 58 and 84 GPa,thesecond minimum becomes pronounced, but never develops into a separate local minimum up tothetransformation intothefcc phase.
Place, publisher, year, edition, pages
2006. Vol. 67, no 10-sep, 2132-2135 p.
phase transition, augmented-wave method, crystal-structure, indium, ga, elements, transition, metals, gpa
IdentifiersURN: urn:nbn:se:kth:diva-16038DOI: 10.1016/j.jpcs.2006.05.016ISI: 000241089600033ScopusID: 2-s2.0-33748313154OAI: oai:DiVA.org:kth-16038DiVA: diva2:334080
QC 20100525 QC 20110927. Conference: Conference on Study of Matter at Extreme Conditions (SMEC2005). Miami Beach, FL. APR 17-21, 2005 2010-08-052010-08-052011-09-27Bibliographically approved