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Wolframite : the post-fergusonite phase in YLiF4
- Li, S. (author)
- Ahuja, R. (author)
-
- Johansson, Börje (author)
- KTH,Materialvetenskap
- (creator_code:org_t)
- 2004-03-26
- 2004
- English.
- In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 16:14, s. S983-S988
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- high-pressure
- pseudopotentials
- temperature
- transition
- liyf4
Publication and Content Type
- ref (subject category)
- art (subject category)
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