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Role of relativity in high-pressure phase transitions of thallium
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
2017 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, 42983Article in journal (Refereed) Published
Abstract [en]

We demonstrate the relativistic effects in high-pressure phase transitions of heavy element thallium. The known first phase transition from h. c. p. to f. c. c. is initially investigated by various relativistic levels and exchange-correlation functionals as implemented in FPLO method, as well as scalar relativistic scheme within PAW formalism. The electronic structure calculations are interpreted from the perspective of energetic stability and electronic density of states. The full relativistic scheme (FR) within L(S) DA performs to be the scheme that resembles mostly with experimental results with a transition pressure of 3 GPa. The s-p hybridization and the valence-core overlapping of 6s and 5d states are the primary reasons behind the f. c. c. phase occurrence. A recent proposed phase, i. e., a body-centered tetragonal (b. c. t.) phase, is confirmed with a small distortion from the f. c. c. phase. We have also predicted a reversible b. c. t. -> f. c. c. phase transition at 800 GPa. This finding has been suggested that almost all the III-A elements (Ga, In and Tl) exhibit the b. c. t. -> f. c. c. phase transition at extremely high pressure.

Place, publisher, year, edition, pages
Nature Publishing Group, 2017. Vol. 7, 42983
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-203824DOI: 10.1038/srep42983ISI: 000394333900001PubMedID: 28216669ScopusID: 2-s2.0-85013414300OAI: oai:DiVA.org:kth-203824DiVA: diva2:1084444
Note

QC 20170324

Available from: 2017-03-24 Created: 2017-03-24 Last updated: 2017-03-24Bibliographically approved

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