General Rule for Displacive Phase Transitions in Perovskite Compounds Revisited by First Principles Calculations

Abstract

A recent high pressure experiment on ${\mathrm{L}\mathrm{a}\mathrm{A}\mathrm{l}\mathrm{O}}_3$ has revealed that the compound is an exception for the “general rule” of displacive phase transition associated with zone-boundary phonons. In the present study, the experimental result is successfully confirmed by first principles calculations. The pressure dependence of phonon frequencies as well as the phase transition pressure is quantitatively well reproduced. We found that the behavior is not peculiar to ${\mathrm{L}\mathrm{a}\mathrm{A}\mathrm{l}\mathrm{O}}_3$ but rather ubiquitous. $R{\mathrm{A}\mathrm{l}\mathrm{O}}_3$ ($R=\mathrm{L}\mathrm{a}$, Nd, Sm, and Gd) and ${\mathrm{L}\mathrm{a}\mathrm{G}\mathrm{a}\mathrm{O}}_3$ can be classified in the same group.