Pressure-induced ferroelastic phase transition in LuLiF<inf>4</inf> compound

Abstract

© 2015 Taylor & Francis. The behavior of LuLiF4 sheelite (I41/a, Z = 4) under hydrostatic pressure was investigated by means of first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF4 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