DFT evaluation of thermomechanical properties of scheelite type MLiF4 (M = La, Ce, Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu)

Rare earth fluoroscheelites lattice parameters have been investigated using the Vienna Ab initio Simulation Package within the generalized gradient approximation. Elastic constants were evaluated by stress–strain method as implemented in MedeA interface for all the compounds. In all the calculations the f-electrons were kept frozen in the core. The calculated bulk moduli are in good agreement with the three available experimental data. Consequently we can think in a reliable prediction of the 10 others values. From energies of formation and mechanical stability criteria all the structures are supposed to be stable even though cationic repulsion is important in compounds from La to Sm.