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Wolframite: the post-fergusonite phase in YLiF4
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 16, no 14, S983-S988 p.Article in journal (Refereed) Published
Abstract [en]

By means of electronic structure calculations, we have studied phase transitions in YLiF4 using the Vienna ab initio simulation package (VASP) within the generalized gradient approximation (GGA) and the local density approximation (LDA). The scheelite to fergusonite phase transition takes place at 9.3 GPa with a 0.5% volume collapse. By comparing the total energy difference for several possible post-fergusonite structures, BaWO4(II) type, LaTaO4 type, BaMnF4 type and wolframite type, we propose that the wolframite-like structure is the most likely new phase for the second phase transformation.

Place, publisher, year, edition, pages
2004. Vol. 16, no 14, S983-S988 p.
Keyword [en]
high-pressure, pseudopotentials, temperature, transition, liyf4
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-23400DOI: 10.1088/0953-8984/16/14/007ISI: 000221320800008Scopus ID: 2-s2.0-2142698053OAI: oai:DiVA.org:kth-23400DiVA: diva2:342098
Note
QC 20100525 QC 20111020Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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