Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface

TL;DR

This study investigates the structural relaxation and Jahn-Teller distortion effects on the LaMnO3 (001) surface using classical atomistic simulations, revealing surface stability differences and bond length oscillations.

Contribution

It provides detailed insights into surface relaxation and Jahn-Teller effects in LaMnO3 (001) surface, comparing classical simulations with ab initio results.

Findings

MnO2-terminated surface is more stable than LaO-terminated by 0.34 eV

Jahn-Teller distortion oscillates on the surface

Atomic displacements align with ab initio studies

Abstract

We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (001) surface of the orthorhombic phase by means of classical atomistic simulation. It is found that MnO2-terminated surface is more energetically favorable than LaO-terminated surface by 0.34 eV. The standard deviation of Mn-O bond lengths of MnO6 octahedra and Jahn-Teller distortion oscillate in LaMnO3 (001) surface. Our simulated atomic displacements in the surface are compared with some ab initio studies.