2014/05/30 by Petrova, Anastasia, Nedopekin, Oleg, Tayurskii, Dmitrii +1
#Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.1405.7852
The behavior of LuLiF4 sheelite (I41/a, Z = 4) under hydrostatic pressure was investigated by means of the first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF4 to 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.