Pressure Induced Charge Disproportionation in LaMnO$_{3}$

TL;DR

This study investigates how applying pressure affects charge distribution in LaMnO₃, revealing a transition involving charge disproportionation and potential coexistence of different manganese oxidation states.

Contribution

It provides the first total energy analysis showing pressure-induced charge disproportionation and possible smooth transition in LaMnO₃.

Findings

Charge disproportionation into Mn³⁺ and Mn⁴⁺ planes observed.

Transition may occur smoothly with coexistence of Mn³⁺ and Mn⁴⁺.

Pressure influences charge localization and delocalization.

Abstract

We present a total energy study as a function of volume in the cubic phase of LaMnO$_{3}$. A charge disproportionated state into planes of Mn$^{3+}$O$_{2}$/Mn$^{4+}$O$_{2}$ was found. It is argued that the pressure driven localisation/delocalisation transition might go smoothly through a region of Mn$^{3+}$ and Mn$^{4+}$ coexistence.