Complex investigation of XF3(X = Gd, Tb, Dy, Ho and Er) fluorides under pressure: An ab-initio perspective

Abstract

Comprehensive systematic density functional theory calculations were performed for five typical rare earth trifluorides, namely GdF₃, TbF₃, DyF₃, HoF₃, and ErF₃, under pressures up to 30 GPa, demonstrating induced phase transitions in agreement with available experimental observations. For the first time the careful check of simulation routine is performed for the selected set of rare earth trifluorides. An extensive selection of the methodology parameters revealed different behaviors for the systems under study. Based on comparative analysis with available experimental data, suitable computation details were suggested for further calculations. For the selected trifluorides, the evolution of lattice parameters and volume, criteria of stability, and elastic stiffness coefficients were analyzed with pressure, which also were calculated for the first time. Additionally, electronic, magnetic, and optical features were captured within the scope of the work for all five compounds in two phases, along with a comparative analysis with experimental data where available.