Effects of rare earth ion size on the stability of the coherent Jahn-Teller distortions in undoped perovskite manganites

TL;DR

This study investigates how the size of rare earth ions influences the stability of Jahn-Teller distortions in undoped perovskite manganites, revealing a coupling mechanism that stabilizes distortions with smaller ions.

Contribution

It introduces a theoretical model showing the coupling between shear and buckling distortions, explaining how smaller ions stabilize Jahn-Teller distortions.

Findings

Smaller rare earth ions enhance Jahn-Teller stability.

The model predicts the Jahn-Teller ordering temperature variation.

Good agreement with experimental data confirms the model's validity.

Abstract

We present a theoretical study on the relation between the size of the rare earth ions, often known as chemical pressure, and the stability of the coherent Jahn-Teller distortions in undoped perovskite manganites. Using a Keating model expressed in terms of atomic scale symmetry modes, we show that there exists a coupling between the uniform shear distortion and the staggered buckling distortion within the Jahn-Teller energy term. It is found that this coupling provides a mechanism by which the coherent Jahn-Teller distortion is more stabilized by smaller rare earth ions. We analyze the appearance of the uniform shear distortion below the Jahn-Teller ordering temperature, estimate the Jahn-Teller ordering temperature and its variation between NdMnO3 and LaMnO3, and obtain the relations between distortions. We find good agreement between theoretical results and experimental data.