Wolframite : the post-fergusonite phase in YLiF4

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

high-pressure

pseudopotentials

temperature

transition

liyf4

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