Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Role of relativity in high-pressure phase transitions of thallium
Mahidol Wittayanusorn Sch, Dept Phys, Nakhon Pathom 73170, Thailand.;Thailand Ctr Excellence Phys, Commiss Higher Educ, Bangkok 10400, Thailand..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-6765-2084
Thailand Ctr Excellence Phys, Commiss Higher Educ, Bangkok 10400, Thailand.;Chulalongkorn Univ, Fac Sci, Dept Phys, ECPRL, Bangkok 10330, Thailand..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
2017 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, article id 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
2017. Vol. 7, article id 42983
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-317942DOI: 10.1038/srep42983ISI: 000394333900001PubMedID: 28216669OAI: oai:DiVA.org:uu-317942DiVA, id: diva2:1086341
Available from: 2017-04-01 Created: 2017-04-01 Last updated: 2017-11-29Bibliographically approved

Open Access in DiVA

fulltext(1312 kB)74 downloads
File information
File name FULLTEXT01.pdfFile size 1312 kBChecksum SHA-512
9429563491a0c0dc3eaa4153b45516349fa6c3e2237bc84c8cb1e23536b0d793d0e9768098e1d7b7dbcea935c0ef9f5db4f9a0210ef1d6401a8d645627f3569f
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Chakraborty, SudipAhuja, Rajeev
By organisation
Materials Theory
In the same journal
Scientific Reports
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
Total: 74 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 377 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf