Structural phase transitions under pressure in rare earth triuorides compounds with tysonite structure

摘要

In this work, we have performed atomistic simulations in the REF_3 (RE = La, Ce, Pr, Nd) compounds with tysonite structure in order to investigate structural phase transitions (SPT) under pressure variation. For RE = La and Ce we have observed the known phase transition at around 20 GPa, when the tysonite structure changes to tetragonal I4/mmm. The same SPT was also observed for the other compounds (RE = Pr and Nd) at around 20 GPa.