Аннотации:
© 2015 Taylor & Francis. The behavior of LuLiF<inf>4</inf> sheelite (I4<inf>1</inf>/a, Z = 4) under hydrostatic pressure was investigated by means of first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF<inf>4</inf> 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.