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High pressure-induced distortion in face-centered cubic phase of thallium
Mahidol Wittayanusorn Sch, Dept Phys, Nakhon Pathom 73170, Thailand.;Commiss Higher Educ, Thailand Ctr Excellence Phys, Bangkok 10400, Thailand..
Carnegie Inst Sci, High Pressure Synerget Consortium, Argonne, IL 60439 USA.;Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.;Florida Int Univ, Dept Mech & Mat Engn, Ctr Study Matter Extreme Condit, Miami, FL 33199 USA..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
Commiss Higher Educ, Thailand Ctr Excellence Phys, Bangkok 10400, Thailand.;Chulalongkorn Univ, Dept Phys, Extreme Condit Phys Res Lab, Fac Sci, Bangkok 10330, Thailand..
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2016 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 113, no 40, 11143-11147 p.Article in journal (Refereed) Published
Abstract [en]

The complex and unusual high-pressure phase transition of III-A (i.e. Al, Ga, and In) metals have been investigated in the last several decades because of their interesting periodic table position between the elements having metallic and covalent bonding. Our present first principles-based electronic structure calculations and experimental investigation have revealed the unusual distortion in face-centered cubic (f.c.c.) phase of the heavy element thallium (Tl) induced by the high pressure. We have predicted body-centered tetragonal (b.c.t) phase at 83 GPa using an evolutionary algorithm coupled with ab initio calculations, and this prediction has been confirmed with a slightly distorted parameter (root 2 x a - c)/c lowered by 1% using an angle-dispersive X-ray diffraction technique. The density functional theory (DFT)-based calculations suggest that s-p mixing states and the valence-core overlapping of 6s and 5d states play the most important roles for the phase transitions along the pathway h.c.p -> f.c.c.-> b.c.t.

Place, publisher, year, edition, pages
2016. Vol. 113, no 40, 11143-11147 p.
Keyword [en]
thallium, high pressure, phase transition, distorted face-centered cubic |, first principle study
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-307272DOI: 10.1073/pnas.1612468113ISI: 000384528900045PubMedID: 27655891OAI: oai:DiVA.org:uu-307272DiVA: diva2:1046383
Funder
Swedish Research CouncilSwedish Energy Agency
Available from: 2016-11-14 Created: 2016-11-11 Last updated: 2016-11-14Bibliographically approved

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