Pressure-induced ferroelastic phase transition in LuLiF₄ compound

Abstract

The behavior of LuLiF${}_4$ sheelite (I4${}_1$/a, Z = 4) under hydrostatic pressure was investigated by means of first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF${}_4$ to the fergusonite structure (C12/c1, Z = 4) has been found at 10.5 GPa. It has been determined that this is the second-order phase transition.

Keywords:

• fluorides
• high pressure
• phase transitions
• ab initio calculations

Acknowledgements

The work is performed according to the Russian Government Program of Competitive Growth of Kazan Federal University.

Disclosure statement

No potential conflict of interest was reported by the authors.

Note

Notes

1. Materials Design, S.A.R.L.