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- W2000947327 abstract "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." @default.
- W2000947327 created "2016-06-24" @default.
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- W2000947327 date "2012-06-01" @default.
- W2000947327 modified "2023-10-17" @default.
- W2000947327 title "Structural relative stabilities and pressure-induced phase transitions for lanthanide trihydrides REH3 (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu)" @default.
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- W2000947327 doi "https://doi.org/10.1016/j.physb.2012.02.003" @default.
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