Structural relative stabilities and pressure-induced phase transitions for lanthanide trihydrides REH3 (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu)

The structures, structural relative stabilities, pressure-induced phase transitions, and equations of state for lanthanide trihydrides REH3 (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) are systematically studied using ab initio calculations under a core state model (CSM). The obtained ground-state parameters, such as lattice constants and bulk modulus, agree well with the available data. Among the P63/mm, P3̄c1, and P63cm structures, the P63cm structure is found to be the most stable structure for lanthanide trihydride via the comparison of the calculated total energies. With the help of Birch-Murnaghan equation of state, the structural transitions from hexagonal to cubic for REH3 (RE=Sm, Gd, Ho, Er, and Lu) under pressure are affirmed; especially, the similar behavior of REH3 (RE= Tb, Dy, and Tm) is reasonably predicted for the first time by this means. For the transitions, the repulsive interactions of H-H atoms may play an important role in terms of the analysis of the structures in the vicinity of the theoretical phase transition.