Wolframite: the post-fergusonite phase in YLiF4
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
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.
high-pressure, pseudopotentials, temperature, transition, liyf4
IdentifiersURN: urn:nbn:se:kth:diva-23400DOI: 10.1088/0953-8984/16/14/007ISI: 000221320800008ScopusID: 2-s2.0-2142698053OAI: oai:DiVA.org:kth-23400DiVA: diva2:342098
QC 20100525 QC 201110202010-08-102010-08-102011-11-01Bibliographically approved