High pressure-induced distortion in face-centered cubic phase of thallium
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
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.
thallium, high pressure, phase transition, distorted face-centered cubic |, first principle study
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-307272DOI: 10.1073/pnas.1612468113ISI: 000384528900045PubMedID: 27655891OAI: oai:DiVA.org:uu-307272DiVA: diva2:1046383
FunderSwedish Research CouncilSwedish Energy Agency